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{
"id": "mp-1208709",
"created_at": "2022-09-04T14:44:27.532807Z",
"structure_string": "Tb20 B40 O90\n1.0\n2.218111 12.697498 0.000000\n-2.218111 12.697498 0.000000\n0.000000 4.295790 24.588568\nTb B O\n20 40 90\ndirect\n0.658873 0.317518 0.678560 Tb\n0.341127 0.682482 0.321440 Tb\n0.682482 0.341127 0.821440 Tb\n0.317518 0.658873 0.178560 Tb\n0.536299 0.182107 0.792419 Tb\n0.463701 0.817893 0.207581 Tb\n0.817893 0.463701 0.707581 Tb\n0.182107 0.536299 0.292419 Tb\n0.421110 0.009888 0.870665 Tb\n0.578890 0.990112 0.129335 Tb\n0.990112 0.578890 0.629335 Tb\n0.009888 0.421110 0.370665 Tb\n0.735178 0.135605 0.071998 Tb\n0.264822 0.864395 0.928002 Tb\n0.864395 0.264822 0.428002 Tb\n0.135605 0.735178 0.571998 Tb\n0.614419 0.077594 0.961071 Tb\n0.385581 0.922406 0.038929 Tb\n0.922406 0.385581 0.538929 Tb\n0.077594 0.614419 0.461071 Tb\n0.784583 0.155857 0.934533 B\n0.215417 0.844143 0.065467 B\n0.844143 0.215417 0.565467 B\n0.155857 0.784583 0.434533 B\n0.273083 0.925062 0.807748 B\n0.726917 0.074938 0.192252 B\n0.074938 0.726917 0.692252 B\n0.925062 0.273083 0.307748 B\n0.546996 0.161821 0.662817 B\n0.453004 0.838179 0.337183 B\n0.838179 0.453004 0.837183 B\n0.161821 0.546996 0.162817 B\n0.353152 0.037587 0.633683 B\n0.646848 0.962413 0.366317 B\n0.962413 0.646848 0.866317 B\n0.037587 0.353152 0.133683 B\n0.373769 0.771600 0.530257 B\n0.626231 0.228400 0.469743 B\n0.228400 0.626231 0.969743 B\n0.771600 0.373769 0.030257 B\n0.421145 0.081374 0.718215 B\n0.578855 0.918626 0.281785 B\n0.918626 0.578855 0.781785 B\n0.081374 0.421145 0.218215 B\n0.481035 0.034811 0.538867 B\n0.518965 0.965189 0.461133 B\n0.965189 0.518965 0.961133 B\n0.034811 0.481035 0.038867 B\n0.230331 0.873993 0.724702 B\n0.769670 0.126007 0.275298 B\n0.126007 0.769669 0.775298 B\n0.873993 0.230330 0.224702 B\n0.222977 0.960200 0.623466 B\n0.777023 0.039800 0.376534 B\n0.039800 0.777023 0.876534 B\n0.960200 0.222977 0.123466 B\n0.575175 0.130496 0.558762 B\n0.424825 0.869504 0.441238 B\n0.869504 0.424825 0.941238 B\n0.130496 0.575175 0.058762 B\n0.748384 0.038677 0.515822 O\n0.251616 0.961323 0.484178 O\n0.961323 0.251616 0.984178 O\n0.038677 0.748384 0.015822 O\n0.688227 0.769921 0.743253 O\n0.311773 0.230079 0.256747 O\n0.230079 0.311773 0.756747 O\n0.769921 0.688227 0.243253 O\n0.805536 0.091052 0.773923 O\n0.194464 0.908948 0.226077 O\n0.908948 0.194464 0.726077 O\n0.091052 0.805536 0.273923 O\n0.700445 0.040840 0.609020 O\n0.299555 0.959160 0.390980 O\n0.959160 0.299555 0.890980 O\n0.040840 0.700445 0.109020 O\n0.666825 0.289633 0.585640 O\n0.333175 0.710367 0.414360 O\n0.710367 0.333175 0.914360 O\n0.289633 0.666825 0.085640 O\n0.321093 0.678907 0.750000 O\n0.678907 0.321093 0.250000 O\n0.146556 0.138489 0.636120 O\n0.853444 0.861511 0.363880 O\n0.861511 0.853444 0.863880 O\n0.138489 0.146556 0.136120 O\n0.495762 0.777526 0.835544 O\n0.504238 0.222474 0.164456 O\n0.222474 0.504238 0.664456 O\n0.777526 0.495762 0.335544 O\n0.222638 0.869918 0.840479 O\n0.777362 0.130082 0.159521 O\n0.130082 0.777362 0.659521 O\n0.869918 0.222638 0.340479 O\n0.230656 0.194264 0.686578 O\n0.769344 0.805736 0.313422 O\n0.805736 0.769344 0.813422 O\n0.194264 0.230656 0.186578 O\n0.555812 0.749211 0.944454 O\n0.444188 0.250789 0.055546 O\n0.250789 0.444188 0.555546 O\n0.749211 0.555812 0.444454 O\n0.250805 0.206905 0.581533 O\n0.749195 0.793095 0.418467 O\n0.793095 0.749195 0.918467 O\n0.206905 0.250805 0.081533 O\n0.661392 0.784628 0.514049 O\n0.338608 0.215372 0.485951 O\n0.215372 0.338608 0.985951 O\n0.784628 0.661392 0.014049 O\n0.146231 0.903008 0.543318 O\n0.853769 0.096992 0.456682 O\n0.096992 0.853769 0.956682 O\n0.903008 0.146231 0.043318 O\n0.669712 0.725022 0.633826 O\n0.330288 0.274978 0.366174 O\n0.274978 0.330288 0.866174 O\n0.725022 0.669712 0.133826 O\n0.687424 0.914633 0.555529 O\n0.312576 0.085367 0.444471 O\n0.085367 0.312576 0.944471 O\n0.914633 0.687424 0.055529 O\n0.794037 0.082327 0.889093 O\n0.205963 0.917673 0.110907 O\n0.917673 0.205963 0.610907 O\n0.082327 0.794037 0.389093 O\n0.388059 0.804953 0.753102 O\n0.611941 0.195047 0.246898 O\n0.195047 0.611941 0.746898 O\n0.804953 0.388059 0.253102 O\n0.407913 0.808698 0.572560 O\n0.592087 0.191302 0.427440 O\n0.191302 0.592087 0.927440 O\n0.808698 0.407913 0.072560 O\n0.732638 0.029373 0.701200 O\n0.267362 0.970627 0.298800 O\n0.970627 0.267362 0.798800 O\n0.029373 0.732638 0.201200 O\n0.536066 0.054968 0.672282 O\n0.463934 0.945032 0.327718 O\n0.945032 0.463934 0.827718 O\n0.054968 0.536066 0.172282 O\n0.559136 0.315422 0.979193 O\n0.440864 0.684578 0.020807 O\n0.684578 0.440864 0.520807 O\n0.315422 0.559136 0.479193 O\n0.379707 0.750340 0.668734 O\n0.620293 0.249660 0.331266 O\n0.249660 0.620293 0.831266 O\n0.750340 0.379707 0.168734 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Tb",
"B",
"O"
],
"chemical_system": "B-O-Tb",
"density": 6.05553619944877,
"density_atomic": 0.10829953648679029,
"volume": 1385.047479111751,
"volume_molar": 5.560633918996083,
"formula_full": "Tb20 B40 O90",
"formula_reduced": "Tb2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1296.67780317,
"energy_per_atom": -8.6445186878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1234.84780317,
"band_gap": 5.5761,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0557193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.518000Z",
"spacegroup": 15
},
{
"id": "mp-1188076",
"created_at": "2022-09-04T14:47:56.824484Z",
"structure_string": "Th1 Mg149\n1.0\n13.811336 -7.973982 -0.000000\n-0.000000 15.947963 0.000000\n0.000000 0.000000 15.606257\nTh Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Th\n0.600055 0.200110 0.000000 Mg\n0.799182 0.200817 0.000000 Mg\n0.401635 0.200817 0.000000 Mg\n0.203317 0.207107 0.000000 Mg\n0.003790 0.207107 0.000000 Mg\n0.799890 0.399945 0.000000 Mg\n0.600055 0.399945 0.000000 Mg\n0.400384 0.400585 0.000000 Mg\n0.000200 0.400586 0.000000 Mg\n0.201945 0.403889 0.000000 Mg\n0.799182 0.598365 0.000000 Mg\n0.599414 0.599615 0.000000 Mg\n0.000200 0.599615 0.000000 Mg\n0.200642 0.600320 0.000000 Mg\n0.399680 0.600321 0.000000 Mg\n0.003790 0.796683 0.000000 Mg\n0.792893 0.796683 0.000000 Mg\n0.596110 0.798055 0.000000 Mg\n0.201945 0.798055 0.000000 Mg\n0.399680 0.799358 0.000000 Mg\n0.203317 0.996210 0.000000 Mg\n0.792893 0.996210 0.000000 Mg\n0.400384 0.999799 0.000000 Mg\n0.599414 0.999799 0.000000 Mg\n0.868677 0.131322 0.163926 Mg\n0.262646 0.131322 0.163926 Mg\n0.868677 0.737354 0.163926 Mg\n0.666666 0.333333 0.166096 Mg\n0.465373 0.132912 0.166486 Mg\n0.667539 0.132912 0.166486 Mg\n0.867088 0.332461 0.166486 Mg\n0.465373 0.332461 0.166486 Mg\n0.667539 0.534627 0.166486 Mg\n0.867088 0.534627 0.166486 Mg\n0.466603 0.533397 0.167310 Mg\n0.066792 0.533397 0.167310 Mg\n0.466603 0.933208 0.167310 Mg\n0.267214 0.534429 0.167386 Mg\n0.465571 0.732785 0.167386 Mg\n0.267214 0.732785 0.167386 Mg\n0.268072 0.336290 0.167922 Mg\n0.068217 0.336290 0.167922 Mg\n0.663710 0.731928 0.167922 Mg\n0.068217 0.731928 0.167922 Mg\n0.268072 0.931782 0.167922 Mg\n0.663710 0.931782 0.167922 Mg\n0.068657 0.137314 0.170813 Mg\n0.862685 0.931343 0.170813 Mg\n0.068657 0.931343 0.170813 Mg\n0.800130 0.199870 0.332681 Mg\n0.399740 0.199870 0.332681 Mg\n0.800130 0.600260 0.332681 Mg\n0.600046 0.200093 0.332864 Mg\n0.600046 0.399953 0.332864 Mg\n0.799907 0.399954 0.332864 Mg\n0.200841 0.000170 0.333628 Mg\n0.799330 0.000170 0.333628 Mg\n0.200841 0.200669 0.333628 Mg\n0.999830 0.200669 0.333628 Mg\n0.799330 0.799159 0.333628 Mg\n0.999830 0.799159 0.333628 Mg\n0.599722 0.000216 0.333739 Mg\n0.400494 0.000216 0.333739 Mg\n0.400494 0.400277 0.333739 Mg\n0.999784 0.400278 0.333739 Mg\n0.599722 0.599506 0.333739 Mg\n0.999784 0.599506 0.333739 Mg\n0.199973 0.599987 0.333888 Mg\n0.400014 0.599987 0.333888 Mg\n0.400014 0.800027 0.333888 Mg\n0.200275 0.400551 0.334227 Mg\n0.200275 0.799724 0.334227 Mg\n0.599449 0.799724 0.334227 Mg\n0.000000 0.000000 0.334667 Mg\n0.267045 0.133522 0.500000 Mg\n0.866478 0.133522 0.500000 Mg\n0.066808 0.133617 0.500000 Mg\n0.667276 0.134392 0.500000 Mg\n0.467116 0.134393 0.500000 Mg\n0.865607 0.332723 0.500000 Mg\n0.467116 0.332724 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266789 0.333617 0.500000 Mg\n0.066827 0.333617 0.500000 Mg\n0.865607 0.532883 0.500000 Mg\n0.667276 0.532884 0.500000 Mg\n0.466995 0.533005 0.500000 Mg\n0.066010 0.533005 0.500000 Mg\n0.266703 0.533407 0.500000 Mg\n0.666383 0.733210 0.500000 Mg\n0.066827 0.733211 0.500000 Mg\n0.866478 0.732955 0.500000 Mg\n0.266703 0.733297 0.500000 Mg\n0.466593 0.733297 0.500000 Mg\n0.866383 0.933192 0.500000 Mg\n0.066808 0.933193 0.500000 Mg\n0.266789 0.933173 0.500000 Mg\n0.666383 0.933173 0.500000 Mg\n0.466995 0.933990 0.500000 Mg\n0.000000 0.000000 0.665333 Mg\n0.200275 0.400551 0.665773 Mg\n0.200275 0.799724 0.665773 Mg\n0.599449 0.799724 0.665773 Mg\n0.199973 0.599987 0.666112 Mg\n0.400014 0.599987 0.666112 Mg\n0.400014 0.800027 0.666112 Mg\n0.599722 0.000216 0.666261 Mg\n0.400494 0.000216 0.666261 Mg\n0.400494 0.400277 0.666261 Mg\n0.999784 0.400278 0.666261 Mg\n0.599722 0.599506 0.666261 Mg\n0.999784 0.599506 0.666261 Mg\n0.200841 0.000170 0.666372 Mg\n0.799330 0.000170 0.666372 Mg\n0.200841 0.200669 0.666372 Mg\n0.999830 0.200669 0.666372 Mg\n0.799330 0.799159 0.666372 Mg\n0.999830 0.799159 0.666372 Mg\n0.600046 0.200093 0.667136 Mg\n0.600046 0.399953 0.667136 Mg\n0.799907 0.399954 0.667136 Mg\n0.800130 0.199870 0.667320 Mg\n0.399740 0.199870 0.667320 Mg\n0.800130 0.600260 0.667320 Mg\n0.068657 0.137314 0.829187 Mg\n0.862685 0.931343 0.829187 Mg\n0.068657 0.931343 0.829187 Mg\n0.268072 0.336290 0.832078 Mg\n0.068217 0.336290 0.832078 Mg\n0.663710 0.731928 0.832078 Mg\n0.068217 0.731928 0.832078 Mg\n0.268072 0.931782 0.832078 Mg\n0.663710 0.931782 0.832078 Mg\n0.267214 0.534429 0.832614 Mg\n0.465571 0.732785 0.832614 Mg\n0.267214 0.732785 0.832614 Mg\n0.466603 0.533397 0.832690 Mg\n0.066792 0.533397 0.832690 Mg\n0.466603 0.933208 0.832690 Mg\n0.465373 0.132912 0.833513 Mg\n0.667539 0.132912 0.833513 Mg\n0.867088 0.332461 0.833513 Mg\n0.465373 0.332461 0.833513 Mg\n0.667539 0.534627 0.833513 Mg\n0.867088 0.534627 0.833513 Mg\n0.666666 0.333333 0.833904 Mg\n0.868677 0.131322 0.836074 Mg\n0.262646 0.131322 0.836074 Mg\n0.868677 0.737354 0.836074 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 1.861499341304372,
"density_atomic": 0.0436366692962297,
"volume": 3437.475921494318,
"volume_molar": 13.800642572232995,
"formula_full": "Th1 Mg149",
"formula_reduced": "ThMg149",
"formula_anonymous": "AB149",
"energy": -248.44725464,
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"is_stable": null,
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"energy_uncorrected": -248.44725464,
"band_gap": 0.0701999999999998,
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"is_magnetic": true,
"total_magnetization": 0.7593984,
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"updated_at": "2021-11-28T01:38:21.856000Z",
"spacegroup": 187
},
{
"id": "mp-1212663",
"created_at": "2022-09-04T14:45:57.608538Z",
"structure_string": "Na44 S20 Cl6 O80\n1.0\n-8.093920 -8.093920 8.093920\n-8.093920 8.093920 -8.093920\n8.093920 -8.093920 -8.093920\nNa S Cl O\n44 20 6 80\ndirect\n0.794386 0.544386 0.750000 Na\n0.705614 0.955614 0.250000 Na\n0.544386 0.750000 0.794386 Na\n0.294386 0.250000 0.044386 Na\n0.955614 0.250000 0.705614 Na\n0.205614 0.750000 0.455614 Na\n0.750000 0.794386 0.544386 Na\n0.044386 0.294386 0.250000 Na\n0.250000 0.705614 0.955614 Na\n0.455614 0.205614 0.750000 Na\n0.250000 0.044386 0.294386 Na\n0.750000 0.455614 0.205614 Na\n0.741698 0.471294 0.465323 Na\n0.758302 0.723626 0.229596 Na\n0.494029 0.028706 0.270404 Na\n0.471294 0.465323 0.741698 Na\n0.241698 0.965323 0.971294 Na\n0.005971 0.776374 0.034677 Na\n0.723626 0.229596 0.758302 Na\n0.258302 0.729596 0.223626 Na\n0.028706 0.270404 0.494029 Na\n0.994029 0.770404 0.528706 Na\n0.776374 0.034677 0.005971 Na\n0.505971 0.534677 0.276374 Na\n0.465323 0.741698 0.471294 Na\n0.971294 0.241698 0.965323 Na\n0.270404 0.494029 0.028706 Na\n0.528706 0.994029 0.770404 Na\n0.034677 0.005971 0.776374 Na\n0.276374 0.505971 0.534677 Na\n0.229596 0.758302 0.723626 Na\n0.223626 0.258302 0.729596 Na\n0.965323 0.971294 0.241698 Na\n0.729596 0.223626 0.258302 Na\n0.534677 0.276374 0.505971 Na\n0.770404 0.528706 0.994029 Na\n0.848654 0.848654 0.848654 Na\n0.651346 -0.000000 0.500000 Na\n0.500000 0.651346 0.000000 Na\n0.348654 0.348654 0.348654 Na\n0.000000 0.500000 0.651346 Na\n0.151346 -0.000000 0.500000 Na\n-0.000000 0.500000 0.151346 Na\n0.500000 0.151346 0.000000 Na\n0.980765 0.730765 0.750000 S\n0.519235 0.769235 0.250000 S\n0.730765 0.750000 0.980765 S\n0.480765 0.250000 0.230765 S\n0.769235 0.250000 0.519235 S\n0.019235 0.750000 0.269235 S\n0.750000 0.980765 0.730765 S\n0.230765 0.480765 0.250000 S\n0.250000 0.519235 0.769235 S\n0.269235 0.019235 0.750000 S\n0.250000 0.230765 0.480765 S\n0.750000 0.269235 0.019235 S\n0.579252 0.579252 0.579252 S\n0.920748 -0.000000 0.500000 S\n0.500000 0.920748 0.000000 S\n0.079252 0.079252 0.079252 S\n-0.000000 0.500000 0.920748 S\n0.420748 -0.000000 0.500000 S\n-0.000000 0.500000 0.420748 S\n0.500000 0.420748 0.000000 S\n0.625000 0.375000 0.750000 Cl\n0.875000 0.125000 0.250000 Cl\n0.375000 0.750000 0.625000 Cl\n0.125000 0.250000 0.875000 Cl\n0.750000 0.625000 0.375000 Cl\n0.250000 0.875000 0.125000 Cl\n0.684876 0.684876 0.684876 O\n0.815124 0.000000 0.500000 O\n0.500000 0.815124 0.000000 O\n0.184876 0.184876 0.184876 O\n-0.000000 0.500000 0.815124 O\n0.315124 0.000000 0.500000 O\n-0.000000 0.500000 0.315124 O\n0.500000 0.315124 0.000000 O\n0.543626 0.606247 0.482601 O\n0.956374 0.938975 0.562620 O\n0.376355 0.893753 0.937380 O\n0.606247 0.482601 0.543626 O\n0.043626 0.982601 0.106247 O\n0.123645 0.561025 0.017399 O\n0.938975 0.562620 0.956374 O\n0.456374 0.062620 0.438975 O\n0.893753 0.937380 0.376355 O\n0.876355 0.437380 0.393753 O\n0.561025 0.017399 0.123645 O\n0.623645 0.517399 0.061025 O\n0.482601 0.543626 0.606247 O\n0.106247 0.043626 0.982601 O\n0.937380 0.376355 0.893753 O\n0.393753 0.876355 0.437380 O\n0.017399 0.123645 0.561025 O\n0.061025 0.623645 0.517399 O\n0.562620 0.956374 0.938975 O\n0.438975 0.456374 0.062620 O\n0.982601 0.106247 0.043626 O\n0.062620 0.438975 0.456374 O\n0.517399 0.061025 0.623645 O\n0.437380 0.393753 0.876355 O\n0.658048 0.905998 0.604475 O\n0.841952 0.946428 0.747950 O\n0.198477 0.594002 0.752050 O\n0.905998 0.604475 0.658048 O\n0.158048 0.104475 0.405998 O\n0.301523 0.553572 0.895525 O\n0.946428 0.747950 0.841952 O\n0.341952 0.247950 0.446428 O\n0.594002 0.752050 0.198477 O\n0.698477 0.252050 0.094002 O\n0.553572 0.895525 0.301523 O\n0.801523 0.395525 0.053572 O\n0.604475 0.658048 0.905998 O\n0.405998 0.158048 0.104475 O\n0.752050 0.198477 0.594002 O\n0.094002 0.698477 0.252050 O\n0.895525 0.301523 0.553572 O\n0.053572 0.801523 0.395525 O\n0.747950 0.841952 0.946428 O\n0.446428 0.341952 0.247950 O\n0.104475 0.405998 0.158048 O\n0.247950 0.446428 0.341952 O\n0.395525 0.053572 0.801523 O\n0.252050 0.094002 0.698477 O\n0.540024 0.735750 0.342156 O\n0.959976 0.802132 0.695726 O\n0.106406 0.764250 0.804274 O\n0.735750 0.342156 0.540024 O\n0.040024 0.842156 0.235750 O\n0.393594 0.697868 0.157844 O\n0.802132 0.695726 0.959976 O\n0.459976 0.195726 0.302132 O\n0.764250 0.804274 0.106406 O\n0.606406 0.304274 0.264250 O\n0.697868 0.157844 0.393594 O\n0.893594 0.657844 0.197868 O\n0.342156 0.540024 0.735750 O\n0.235750 0.040024 0.842156 O\n0.804274 0.106406 0.764250 O\n0.264250 0.606406 0.304274 O\n0.157844 0.393594 0.697868 O\n0.197868 0.893594 0.657844 O\n0.695726 0.959976 0.802132 O\n0.302132 0.459976 0.195726 O\n0.842156 0.235750 0.040024 O\n0.195726 0.302132 0.459976 O\n0.657844 0.197868 0.893594 O\n0.304274 0.264250 0.606406 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Na",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S",
"density": 2.4626620250784947,
"density_atomic": 0.07072200182924603,
"volume": 2120.9806866350573,
"volume_molar": 8.515229496105176,
"formula_full": "Na44 S20 Cl6 O80",
"formula_reduced": "Na22S10Cl3O40",
"formula_anonymous": "A3B10C22D40",
"energy": -869.59546893,
"energy_per_atom": -5.7973031262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -814.6354689299999,
"band_gap": 5.067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9460956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.361000Z",
"spacegroup": 220
},
{
"id": "mp-1185549",
"created_at": "2022-09-04T14:47:10.628133Z",
"structure_string": "Mg149 Br1\n1.0\n13.776647 -7.953955 0.000000\n-0.000000 15.907910 -0.000000\n0.000000 0.000000 15.604007\nMg Br\n149 1\ndirect\n0.204402 0.001018 -0.000000 Mg\n0.796616 0.001018 -0.000000 Mg\n0.400832 0.200416 -0.000000 Mg\n0.799584 0.200416 -0.000000 Mg\n0.600459 0.200920 -0.000000 Mg\n0.204402 0.203384 -0.000000 Mg\n0.998982 0.203384 -0.000000 Mg\n0.600459 0.399540 -0.000000 Mg\n0.799080 0.399541 -0.000000 Mg\n0.200003 0.400005 -0.000000 Mg\n0.401200 0.401680 -0.000000 Mg\n0.000480 0.401680 -0.000000 Mg\n0.598320 0.598800 -0.000000 Mg\n0.000480 0.598800 -0.000000 Mg\n0.799584 0.599168 -0.000000 Mg\n0.201000 0.600499 -0.000000 Mg\n0.399500 0.600499 -0.000000 Mg\n0.796616 0.795598 -0.000000 Mg\n0.998982 0.795598 -0.000000 Mg\n0.399500 0.799000 -0.000000 Mg\n0.599995 0.799997 -0.000000 Mg\n0.200003 0.799997 -0.000000 Mg\n0.598320 0.999521 -0.000000 Mg\n0.401200 0.999521 -0.000000 Mg\n0.666667 0.333333 0.166060 Mg\n0.466406 0.133354 0.166247 Mg\n0.666949 0.133354 0.166247 Mg\n0.466406 0.333051 0.166247 Mg\n0.866647 0.333051 0.166247 Mg\n0.666949 0.533594 0.166247 Mg\n0.866647 0.533594 0.166247 Mg\n0.266595 0.533190 0.166416 Mg\n0.466810 0.733405 0.166416 Mg\n0.266595 0.733405 0.166416 Mg\n0.266687 0.333332 0.166598 Mg\n0.066645 0.333332 0.166598 Mg\n0.666668 0.733313 0.166598 Mg\n0.066645 0.733313 0.166598 Mg\n0.666668 0.933355 0.166598 Mg\n0.266687 0.933355 0.166598 Mg\n0.867038 0.132962 0.166964 Mg\n0.265925 0.132962 0.166964 Mg\n0.867038 0.734075 0.166964 Mg\n0.466485 0.533515 0.166889 Mg\n0.067030 0.533515 0.166889 Mg\n0.466485 0.932970 0.166889 Mg\n0.067506 0.135012 0.170011 Mg\n0.864988 0.932494 0.170011 Mg\n0.067506 0.932494 0.170011 Mg\n0.000000 0.000000 0.332147 Mg\n0.800035 0.199965 0.332779 Mg\n0.399931 0.199965 0.332779 Mg\n0.800035 0.600070 0.332779 Mg\n0.600156 0.200312 0.332895 Mg\n0.799688 0.399844 0.332895 Mg\n0.600156 0.399844 0.332895 Mg\n0.199920 0.399839 0.332844 Mg\n0.199920 0.800080 0.332844 Mg\n0.600160 0.800080 0.332844 Mg\n0.200198 0.600099 0.333135 Mg\n0.399901 0.600099 0.333135 Mg\n0.399901 0.799802 0.333135 Mg\n0.400272 0.000011 0.333489 Mg\n0.599739 0.000011 0.333489 Mg\n0.400272 0.400261 0.333489 Mg\n-0.000010 0.400261 0.333489 Mg\n-0.000010 0.599729 0.333489 Mg\n0.599739 0.599729 0.333489 Mg\n0.799489 0.000081 0.334499 Mg\n0.200593 0.000081 0.334499 Mg\n0.200593 0.200511 0.334499 Mg\n0.999919 0.200511 0.334499 Mg\n0.799489 0.799407 0.334499 Mg\n0.999919 0.799407 0.334499 Mg\n0.066526 0.133052 0.500000 Mg\n0.267109 0.133554 0.500000 Mg\n0.866446 0.133555 0.500000 Mg\n0.466657 0.133401 0.500000 Mg\n0.666744 0.133401 0.500000 Mg\n0.466657 0.333256 0.500000 Mg\n0.866599 0.333257 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067129 0.333713 0.500000 Mg\n0.266585 0.333713 0.500000 Mg\n0.666744 0.533343 0.500000 Mg\n0.866599 0.533343 0.500000 Mg\n0.066689 0.533344 0.500000 Mg\n0.466656 0.533344 0.500000 Mg\n0.266667 0.533333 0.500000 Mg\n0.866446 0.732891 0.500000 Mg\n0.466667 0.733333 0.500000 Mg\n0.266667 0.733333 0.500000 Mg\n0.666287 0.733415 0.500000 Mg\n0.067129 0.733415 0.500000 Mg\n0.266585 0.932871 0.500000 Mg\n0.666287 0.932871 0.500000 Mg\n0.466656 0.933311 0.500000 Mg\n0.866948 0.933474 0.500000 Mg\n0.066526 0.933474 0.500000 Mg\n0.799489 0.000081 0.665500 Mg\n0.200593 0.000081 0.665500 Mg\n0.200593 0.200511 0.665500 Mg\n0.999919 0.200511 0.665500 Mg\n0.799489 0.799407 0.665500 Mg\n0.999919 0.799407 0.665500 Mg\n0.400272 0.000011 0.666511 Mg\n0.599739 0.000011 0.666511 Mg\n0.400272 0.400261 0.666511 Mg\n-0.000010 0.400261 0.666511 Mg\n-0.000010 0.599729 0.666511 Mg\n0.599739 0.599729 0.666511 Mg\n0.200198 0.600099 0.666864 Mg\n0.399901 0.600099 0.666864 Mg\n0.399901 0.799802 0.666864 Mg\n0.199920 0.399839 0.667156 Mg\n0.199920 0.800080 0.667156 Mg\n0.600160 0.800080 0.667156 Mg\n0.600156 0.200312 0.667105 Mg\n0.799688 0.399844 0.667105 Mg\n0.600156 0.399844 0.667105 Mg\n0.800035 0.199965 0.667221 Mg\n0.399931 0.199965 0.667221 Mg\n0.800035 0.600070 0.667221 Mg\n0.000000 0.000000 0.667852 Mg\n0.067506 0.135012 0.829989 Mg\n0.864988 0.932494 0.829989 Mg\n0.067506 0.932494 0.829989 Mg\n0.466485 0.533515 0.833112 Mg\n0.067030 0.533515 0.833112 Mg\n0.466485 0.932970 0.833112 Mg\n0.867038 0.132962 0.833036 Mg\n0.265925 0.132962 0.833036 Mg\n0.867038 0.734075 0.833036 Mg\n0.266687 0.333332 0.833403 Mg\n0.066645 0.333332 0.833403 Mg\n0.666668 0.733313 0.833403 Mg\n0.066645 0.733313 0.833403 Mg\n0.666668 0.933355 0.833403 Mg\n0.266687 0.933355 0.833403 Mg\n0.266595 0.533190 0.833584 Mg\n0.466810 0.733405 0.833584 Mg\n0.266595 0.733405 0.833584 Mg\n0.466406 0.133354 0.833754 Mg\n0.666949 0.133354 0.833754 Mg\n0.466406 0.333051 0.833754 Mg\n0.866647 0.333051 0.833754 Mg\n0.666949 0.533594 0.833754 Mg\n0.866647 0.533594 0.833754 Mg\n0.666667 0.333333 0.833940 Mg\n0.000000 0.000000 -0.000000 Br\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 1.7972824839671764,
"density_atomic": 0.043863013624248125,
"volume": 3419.737669759147,
"volume_molar": 13.729427739709319,
"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"energy": -244.52301158,
"energy_per_atom": -1.6301534105333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -243.98901158000004,
"band_gap": 0.0022999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0625456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.407000Z",
"spacegroup": 187
},
{
"id": "mp-1185594",
"created_at": "2022-09-04T14:45:42.426730Z",
"structure_string": "Mg149 In1\n1.0\n13.826260 -7.982679 0.000001\n-0.000024 15.965314 -0.000001\n0.000001 -0.000000 15.608602\nMg In\n149 1\ndirect\n0.799820 0.000653 0.000000 Mg\n0.200833 0.000653 -0.000000 Mg\n0.200833 0.200180 -0.000000 Mg\n0.999347 0.200181 0.000000 Mg\n0.800039 0.199960 0.000000 Mg\n0.399920 0.199960 0.000000 Mg\n0.599982 0.199964 0.000000 Mg\n0.199705 0.399410 0.000000 Mg\n0.800036 0.400018 0.000000 Mg\n0.599982 0.400018 0.000000 Mg\n0.000064 0.400230 -0.000000 Mg\n0.400164 0.400229 -0.000000 Mg\n0.000064 0.599835 0.000000 Mg\n0.599771 0.599836 0.000000 Mg\n0.400037 0.599963 -0.000000 Mg\n0.199926 0.599964 0.000000 Mg\n0.800039 0.600080 -0.000000 Mg\n0.999347 0.799165 0.000000 Mg\n0.799820 0.799166 0.000000 Mg\n0.400037 0.800074 -0.000000 Mg\n0.199705 0.800295 0.000000 Mg\n0.600590 0.800295 -0.000000 Mg\n0.400164 0.999936 0.000000 Mg\n0.599771 0.999935 -0.000000 Mg\n0.066434 0.333037 0.166452 Mg\n0.266604 0.333038 0.166453 Mg\n0.066434 0.733396 0.166453 Mg\n0.666963 0.733396 0.166452 Mg\n0.266604 0.933567 0.166453 Mg\n0.666963 0.933566 0.166453 Mg\n0.666531 0.133320 0.166550 Mg\n0.466790 0.133320 0.166550 Mg\n0.466789 0.333469 0.166551 Mg\n0.866680 0.333470 0.166550 Mg\n0.866680 0.533210 0.166551 Mg\n0.666531 0.533211 0.166551 Mg\n0.666665 0.333333 0.166691 Mg\n0.466632 0.533369 0.166599 Mg\n0.066737 0.533369 0.166599 Mg\n0.466632 0.933264 0.166598 Mg\n0.266613 0.533226 0.166678 Mg\n0.266613 0.733387 0.166679 Mg\n0.466774 0.733387 0.166678 Mg\n0.066755 0.133509 0.167307 Mg\n0.866491 0.933246 0.167307 Mg\n0.066755 0.933246 0.167307 Mg\n0.267260 0.133629 0.167158 Mg\n0.866370 0.133630 0.167157 Mg\n0.866370 0.732740 0.167157 Mg\n0.199923 0.399847 0.333158 Mg\n0.600153 0.800077 0.333158 Mg\n0.199923 0.800077 0.333158 Mg\n0.600036 0.200072 0.333195 Mg\n0.600036 0.399964 0.333195 Mg\n0.799927 0.399964 0.333196 Mg\n0.600141 0.000038 0.333238 Mg\n0.399897 0.000038 0.333238 Mg\n0.999961 0.399858 0.333238 Mg\n0.399897 0.399860 0.333239 Mg\n0.600141 0.600102 0.333239 Mg\n0.999961 0.600102 0.333238 Mg\n1.000000 0.000000 0.333401 Mg\n0.799963 0.200037 0.333315 Mg\n0.400074 0.200037 0.333315 Mg\n0.799963 0.599926 0.333314 Mg\n0.399988 0.600012 0.333301 Mg\n0.200023 0.600012 0.333301 Mg\n0.399988 0.799977 0.333301 Mg\n0.800139 0.000035 0.333626 Mg\n0.199897 0.000036 0.333626 Mg\n0.999964 0.199860 0.333625 Mg\n0.199897 0.199861 0.333625 Mg\n0.999964 0.800103 0.333626 Mg\n0.800139 0.800104 0.333626 Mg\n0.066605 0.133209 0.500000 Mg\n0.866700 0.133299 0.500000 Mg\n0.266600 0.133300 0.500000 Mg\n0.466690 0.133241 0.500000 Mg\n0.666551 0.133241 0.500000 Mg\n0.066559 0.333283 0.500000 Mg\n0.266724 0.333283 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466690 0.333450 0.500000 Mg\n0.866759 0.333450 0.500000 Mg\n0.666550 0.533310 0.500000 Mg\n0.866759 0.533310 0.500000 Mg\n0.466721 0.533279 0.500000 Mg\n0.066557 0.533279 0.500000 Mg\n0.266586 0.533172 0.500000 Mg\n0.666717 0.733276 0.500000 Mg\n0.066559 0.733276 0.500000 Mg\n0.866700 0.733400 0.500000 Mg\n0.266586 0.733414 0.500000 Mg\n0.466828 0.733414 0.500000 Mg\n0.066605 0.933396 0.500000 Mg\n0.866791 0.933396 0.500000 Mg\n0.666717 0.933441 0.500000 Mg\n0.266724 0.933441 0.500000 Mg\n0.466721 0.933442 0.500000 Mg\n0.800139 0.000035 0.666374 Mg\n0.199897 0.000036 0.666375 Mg\n0.999964 0.199860 0.666375 Mg\n0.199897 0.199861 0.666374 Mg\n0.999964 0.800103 0.666375 Mg\n0.800139 0.800104 0.666374 Mg\n0.399989 0.600012 0.666698 Mg\n0.200024 0.600012 0.666698 Mg\n0.399988 0.799977 0.666698 Mg\n0.799963 0.200037 0.666686 Mg\n0.400074 0.200037 0.666685 Mg\n0.799963 0.599926 0.666685 Mg\n1.000000 1.000000 0.666599 Mg\n0.600141 0.000038 0.666762 Mg\n0.399898 0.000039 0.666762 Mg\n0.999961 0.399858 0.666762 Mg\n0.399898 0.399860 0.666762 Mg\n0.600141 0.600102 0.666762 Mg\n0.999961 0.600103 0.666762 Mg\n0.600036 0.200072 0.666805 Mg\n0.600036 0.399964 0.666804 Mg\n0.799927 0.399964 0.666804 Mg\n0.199923 0.399847 0.666842 Mg\n0.600153 0.800077 0.666842 Mg\n0.199923 0.800077 0.666842 Mg\n0.267260 0.133630 0.832842 Mg\n0.866370 0.133630 0.832843 Mg\n0.866370 0.732740 0.832843 Mg\n0.066755 0.133509 0.832693 Mg\n0.866491 0.933246 0.832693 Mg\n0.066755 0.933247 0.832693 Mg\n0.266613 0.533226 0.833321 Mg\n0.266613 0.733387 0.833322 Mg\n0.466773 0.733387 0.833322 Mg\n0.466632 0.533369 0.833401 Mg\n0.066737 0.533369 0.833401 Mg\n0.466632 0.933264 0.833401 Mg\n0.666665 0.333333 0.833309 Mg\n0.666531 0.133320 0.833450 Mg\n0.466790 0.133320 0.833451 Mg\n0.466789 0.333469 0.833451 Mg\n0.866680 0.333470 0.833450 Mg\n0.866680 0.533211 0.833450 Mg\n0.666531 0.533211 0.833450 Mg\n0.066434 0.333037 0.833547 Mg\n0.266604 0.333038 0.833548 Mg\n0.066433 0.733396 0.833547 Mg\n0.666963 0.733396 0.833548 Mg\n0.266604 0.933567 0.833547 Mg\n0.666963 0.933567 0.833547 Mg\n0.999999 0.999999 0.000000 In\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 1.800697339059624,
"density_atomic": 0.043535691327358274,
"volume": 3445.448904718287,
"volume_molar": 13.832652190400902,
"formula_full": "Mg149 In1",
"formula_reduced": "Mg149In",
"formula_anonymous": "AB149",
"energy": -245.69420622,
"energy_per_atom": -1.6379613748000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.69420622,
"band_gap": 0.5289000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.468000Z",
"spacegroup": 187
},
{
"id": "mp-1185565",
"created_at": "2022-09-04T14:48:26.974755Z",
"structure_string": "Mg149 Mo1\n1.0\n13.764174 -7.946752 0.000000\n-0.000000 15.893505 -0.000000\n-0.000000 0.000000 15.621470\nMg Mo\n149 1\ndirect\n0.397335 0.000492 -0.000000 Mg\n0.603156 0.000492 -0.000000 Mg\n0.191317 0.000774 -0.000000 Mg\n0.809458 0.000775 -0.000000 Mg\n0.999225 0.190544 -0.000000 Mg\n0.191317 0.190543 -0.000000 Mg\n0.599745 0.199490 -0.000000 Mg\n0.800472 0.199528 -0.000000 Mg\n0.399057 0.199529 -0.000000 Mg\n0.397335 0.396844 -0.000000 Mg\n0.999508 0.396844 -0.000000 Mg\n0.198903 0.397807 -0.000000 Mg\n0.599745 0.400255 -0.000000 Mg\n0.800510 0.400255 -0.000000 Mg\n0.400182 0.599818 -0.000000 Mg\n0.199636 0.599818 -0.000000 Mg\n0.800472 0.600943 -0.000000 Mg\n0.999508 0.602665 -0.000000 Mg\n0.603156 0.602665 -0.000000 Mg\n0.400182 0.800364 -0.000000 Mg\n0.198903 0.801096 -0.000000 Mg\n0.602193 0.801097 -0.000000 Mg\n0.999225 0.808683 -0.000000 Mg\n0.809458 0.808683 -0.000000 Mg\n0.063770 0.127541 0.158029 Mg\n0.063770 0.936229 0.158029 Mg\n0.872459 0.936230 0.158029 Mg\n0.265366 0.332046 0.165905 Mg\n0.066680 0.332046 0.165905 Mg\n0.667953 0.734634 0.165905 Mg\n0.066680 0.734634 0.165905 Mg\n0.667953 0.933319 0.165905 Mg\n0.265366 0.933320 0.165905 Mg\n0.466648 0.533351 0.166132 Mg\n0.066703 0.533352 0.166132 Mg\n0.466648 0.933297 0.166132 Mg\n0.266606 0.533212 0.166433 Mg\n0.266606 0.733394 0.166433 Mg\n0.466787 0.733394 0.166433 Mg\n0.865898 0.134101 0.166364 Mg\n0.268202 0.134101 0.166364 Mg\n0.865898 0.731798 0.166364 Mg\n0.466787 0.133551 0.166781 Mg\n0.666764 0.133551 0.166781 Mg\n0.466787 0.333236 0.166781 Mg\n0.866448 0.333236 0.166781 Mg\n0.866448 0.533212 0.166781 Mg\n0.666764 0.533213 0.166781 Mg\n0.666667 0.333333 0.166493 Mg\n0.800799 0.999647 0.330895 Mg\n0.198848 0.999648 0.330895 Mg\n0.198848 0.199201 0.330895 Mg\n0.000353 0.199201 0.330895 Mg\n0.000353 0.801152 0.330895 Mg\n0.800799 0.801152 0.330895 Mg\n-0.000000 -0.000000 0.332863 Mg\n0.399399 0.999870 0.332735 Mg\n0.600472 0.999870 0.332735 Mg\n0.000130 0.399528 0.332735 Mg\n0.399399 0.399528 0.332735 Mg\n0.600472 0.600601 0.332735 Mg\n0.000130 0.600602 0.332735 Mg\n0.200127 0.400253 0.333382 Mg\n0.200127 0.799874 0.333382 Mg\n0.599747 0.799874 0.333382 Mg\n0.599854 0.199708 0.333420 Mg\n0.800292 0.400146 0.333420 Mg\n0.599854 0.400146 0.333420 Mg\n0.400003 0.200002 0.333641 Mg\n0.799999 0.200002 0.333641 Mg\n0.799999 0.599997 0.333641 Mg\n0.400014 0.599985 0.333449 Mg\n0.199971 0.599986 0.333449 Mg\n0.400014 0.800030 0.333449 Mg\n0.266083 0.133042 0.500000 Mg\n0.866958 0.133042 0.500000 Mg\n0.066582 0.133162 0.500000 Mg\n0.667026 0.133833 0.500000 Mg\n0.466807 0.133833 0.500000 Mg\n0.066318 0.332689 0.500000 Mg\n0.266371 0.332689 0.500000 Mg\n0.466807 0.332974 0.500000 Mg\n0.866167 0.332974 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266355 0.532711 0.500000 Mg\n0.467185 0.532816 0.500000 Mg\n0.065630 0.532816 0.500000 Mg\n0.667026 0.533192 0.500000 Mg\n0.866167 0.533192 0.500000 Mg\n0.266355 0.733645 0.500000 Mg\n0.467289 0.733645 0.500000 Mg\n0.667311 0.733629 0.500000 Mg\n0.066318 0.733629 0.500000 Mg\n0.866958 0.733917 0.500000 Mg\n0.866838 0.933419 0.500000 Mg\n0.066582 0.933419 0.500000 Mg\n0.266371 0.933682 0.500000 Mg\n0.667311 0.933682 0.500000 Mg\n0.467185 0.934370 0.500000 Mg\n0.400003 0.200002 0.666358 Mg\n0.799999 0.200002 0.666358 Mg\n0.799999 0.599997 0.666358 Mg\n0.400014 0.599985 0.666551 Mg\n0.199971 0.599986 0.666551 Mg\n0.400014 0.800030 0.666551 Mg\n0.599854 0.199708 0.666580 Mg\n0.800292 0.400146 0.666580 Mg\n0.599854 0.400146 0.666580 Mg\n0.200127 0.400253 0.666617 Mg\n0.200127 0.799874 0.666617 Mg\n0.599747 0.799874 0.666617 Mg\n0.399399 0.999870 0.667265 Mg\n0.600472 0.999870 0.667265 Mg\n0.000130 0.399528 0.667265 Mg\n0.399399 0.399528 0.667265 Mg\n0.600472 0.600601 0.667265 Mg\n0.000130 0.600602 0.667265 Mg\n-0.000000 -0.000000 0.667137 Mg\n0.800799 0.999647 0.669105 Mg\n0.198848 0.999648 0.669105 Mg\n0.198848 0.199201 0.669105 Mg\n0.000353 0.199201 0.669105 Mg\n0.000353 0.801152 0.669105 Mg\n0.800799 0.801152 0.669105 Mg\n0.666667 0.333333 0.833507 Mg\n0.466787 0.133551 0.833219 Mg\n0.666764 0.133551 0.833219 Mg\n0.466787 0.333236 0.833219 Mg\n0.866448 0.333236 0.833219 Mg\n0.866448 0.533212 0.833219 Mg\n0.666764 0.533213 0.833219 Mg\n0.865898 0.134101 0.833636 Mg\n0.268202 0.134101 0.833636 Mg\n0.865898 0.731798 0.833636 Mg\n0.266606 0.533212 0.833568 Mg\n0.266606 0.733394 0.833568 Mg\n0.466787 0.733394 0.833568 Mg\n0.466648 0.533351 0.833867 Mg\n0.066703 0.533352 0.833867 Mg\n0.466648 0.933297 0.833867 Mg\n0.265366 0.332046 0.834095 Mg\n0.066680 0.332046 0.834095 Mg\n0.667953 0.734634 0.834095 Mg\n0.066680 0.734634 0.834095 Mg\n0.667953 0.933319 0.834095 Mg\n0.265366 0.933320 0.834095 Mg\n0.063770 0.127541 0.841971 Mg\n0.063770 0.936229 0.841971 Mg\n0.872459 0.936230 0.841971 Mg\n0.000000 -0.000000 -0.000000 Mo\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo",
"density": 1.8063208857646935,
"density_atomic": 0.04389343033703278,
"volume": 3417.3679033111557,
"volume_molar": 13.719913694963902,
"formula_full": "Mg149 Mo1",
"formula_reduced": "Mg149Mo",
"formula_anonymous": "AB149",
"energy": -251.38707237,
"energy_per_atom": -1.6759138158,
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"is_stable": null,
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"energy_uncorrected": -251.38707237,
"band_gap": 0.1422000000000003,
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"total_magnetization": 0.193772,
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"updated_at": "2021-11-28T01:39:33.441000Z",
"spacegroup": 187
},
{
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"created_at": "2022-09-04T14:46:22.241448Z",
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"updated_at": "2021-11-28T01:37:32.232000Z",
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{
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{
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"created_at": "2022-09-04T14:43:47.474388Z",
"structure_string": "Er1 Mg149\n1.0\n13.825155 -7.981961 0.000000\n-0.000000 15.963920 0.000000\n0.000000 0.000000 15.603361\nEr Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Er\n0.599981 0.199963 0.000000 Mg\n0.401129 0.200564 0.000000 Mg\n0.799436 0.200564 0.000000 Mg\n0.201525 0.204155 0.000000 Mg\n0.002629 0.204155 0.000000 Mg\n0.000144 0.400095 0.000000 Mg\n0.399951 0.400095 0.000000 Mg\n0.599981 0.400019 0.000000 Mg\n0.800037 0.400019 0.000000 Mg\n0.201407 0.402814 0.000000 Mg\n0.799436 0.598871 0.000000 Mg\n0.399798 0.600202 0.000000 Mg\n0.200404 0.600202 0.000000 Mg\n0.599905 0.600048 0.000000 Mg\n0.000144 0.600049 0.000000 Mg\n0.201407 0.798593 0.000000 Mg\n0.597186 0.798593 0.000000 Mg\n0.002629 0.798475 0.000000 Mg\n0.795845 0.798475 0.000000 Mg\n0.399798 0.799596 0.000000 Mg\n0.795845 0.997371 0.000000 Mg\n0.201525 0.997371 0.000000 Mg\n0.399951 0.999857 0.000000 Mg\n0.599905 0.999857 0.000000 Mg\n0.264093 0.132047 0.164806 Mg\n0.867954 0.132047 0.164806 Mg\n0.867954 0.735907 0.164806 Mg\n0.666667 0.333333 0.166135 Mg\n0.667293 0.132961 0.166507 Mg\n0.465668 0.132961 0.166507 Mg\n0.867039 0.332707 0.166507 Mg\n0.465668 0.332707 0.166507 Mg\n0.867039 0.534332 0.166507 Mg\n0.667293 0.534332 0.166507 Mg\n0.466662 0.533338 0.167153 Mg\n0.066675 0.533338 0.167153 Mg\n0.466662 0.933325 0.167153 Mg\n0.267092 0.534183 0.167291 Mg\n0.267092 0.732908 0.167291 Mg\n0.465816 0.732908 0.167291 Mg\n0.067880 0.335396 0.167548 Mg\n0.267516 0.335396 0.167548 Mg\n0.664604 0.732484 0.167548 Mg\n0.067880 0.732484 0.167548 Mg\n0.664604 0.932119 0.167548 Mg\n0.267516 0.932119 0.167548 Mg\n0.067682 0.135363 0.169068 Mg\n0.067682 0.932318 0.169068 Mg\n0.864637 0.932319 0.169068 Mg\n0.800147 0.199854 0.332872 Mg\n0.399707 0.199854 0.332872 Mg\n0.800147 0.600294 0.332872 Mg\n0.599982 0.199966 0.332796 Mg\n0.599982 0.400017 0.332796 Mg\n0.800034 0.400018 0.332796 Mg\n0.200460 0.000015 0.333397 Mg\n0.799555 0.000015 0.333397 Mg\n0.200460 0.200445 0.333397 Mg\n0.999985 0.200445 0.333397 Mg\n0.999985 0.799540 0.333397 Mg\n0.799555 0.799540 0.333397 Mg\n0.599796 0.000173 0.333674 Mg\n0.400378 0.000173 0.333674 Mg\n0.999827 0.400204 0.333674 Mg\n0.400378 0.400205 0.333674 Mg\n0.999827 0.599622 0.333674 Mg\n0.599796 0.599623 0.333674 Mg\n0.400073 0.599926 0.333674 Mg\n0.199852 0.599927 0.333674 Mg\n0.400073 0.800148 0.333674 Mg\n0.200199 0.400398 0.334062 Mg\n0.200199 0.799801 0.334062 Mg\n0.599602 0.799801 0.334062 Mg\n0.000000 0.000000 0.334620 Mg\n0.266977 0.133489 0.500000 Mg\n0.866511 0.133489 0.500000 Mg\n0.066779 0.133559 0.500000 Mg\n0.667067 0.134069 0.500000 Mg\n0.467002 0.134070 0.500000 Mg\n0.865930 0.332932 0.500000 Mg\n0.467002 0.332932 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066731 0.333476 0.500000 Mg\n0.266746 0.333477 0.500000 Mg\n0.667067 0.532998 0.500000 Mg\n0.865930 0.532998 0.500000 Mg\n0.466958 0.533043 0.500000 Mg\n0.066085 0.533043 0.500000 Mg\n0.266731 0.533463 0.500000 Mg\n0.866511 0.733023 0.500000 Mg\n0.666524 0.733253 0.500000 Mg\n0.066731 0.733254 0.500000 Mg\n0.266731 0.733269 0.500000 Mg\n0.466537 0.733269 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.866441 0.933221 0.500000 Mg\n0.266746 0.933269 0.500000 Mg\n0.666524 0.933269 0.500000 Mg\n0.466958 0.933915 0.500000 Mg\n0.000000 0.000000 0.665380 Mg\n0.200199 0.400398 0.665938 Mg\n0.200199 0.799801 0.665938 Mg\n0.599602 0.799801 0.665938 Mg\n0.400073 0.599926 0.666327 Mg\n0.199852 0.599927 0.666327 Mg\n0.400073 0.800148 0.666327 Mg\n0.599796 0.000173 0.666325 Mg\n0.400378 0.000173 0.666325 Mg\n0.999827 0.400204 0.666325 Mg\n0.400378 0.400205 0.666325 Mg\n0.999827 0.599622 0.666325 Mg\n0.599796 0.599623 0.666325 Mg\n0.200460 0.000015 0.666604 Mg\n0.799555 0.000015 0.666604 Mg\n0.200460 0.200445 0.666604 Mg\n0.999985 0.200445 0.666604 Mg\n0.999985 0.799540 0.666604 Mg\n0.799555 0.799540 0.666604 Mg\n0.599982 0.199966 0.667204 Mg\n0.599982 0.400017 0.667204 Mg\n0.800034 0.400018 0.667204 Mg\n0.800147 0.199854 0.667128 Mg\n0.399707 0.199854 0.667128 Mg\n0.800147 0.600294 0.667128 Mg\n0.067682 0.135363 0.830932 Mg\n0.067682 0.932318 0.830932 Mg\n0.864637 0.932319 0.830932 Mg\n0.067880 0.335396 0.832452 Mg\n0.267516 0.335396 0.832452 Mg\n0.664604 0.732484 0.832452 Mg\n0.067880 0.732484 0.832452 Mg\n0.664604 0.932119 0.832452 Mg\n0.267516 0.932119 0.832452 Mg\n0.267092 0.534183 0.832710 Mg\n0.267092 0.732908 0.832710 Mg\n0.465816 0.732908 0.832710 Mg\n0.466662 0.533338 0.832847 Mg\n0.066675 0.533338 0.832847 Mg\n0.466662 0.933325 0.832847 Mg\n0.667293 0.132961 0.833493 Mg\n0.465668 0.132961 0.833493 Mg\n0.867039 0.332707 0.833493 Mg\n0.465668 0.332707 0.833493 Mg\n0.867039 0.534332 0.833493 Mg\n0.667293 0.534332 0.833493 Mg\n0.666667 0.333333 0.833865 Mg\n0.264093 0.132047 0.835195 Mg\n0.867954 0.132047 0.835195 Mg\n0.867954 0.735907 0.835195 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Er",
"Mg"
],
"chemical_system": "Er-Mg",
"density": 1.826888599655612,
"density_atomic": 0.04355756072696903,
"volume": 3443.719012188078,
"volume_molar": 13.82570708618984,
"formula_full": "Er1 Mg149",
"formula_reduced": "ErMg149",
"formula_anonymous": "AB149",
"energy": -246.87367554,
"energy_per_atom": -1.6458245035999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87367554,
"band_gap": 0.2803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.398000Z",
"spacegroup": 187
},
{
"id": "mp-1185592",
"created_at": "2022-09-04T14:44:08.198473Z",
"structure_string": "Mg149 Fe1\n1.0\n13.803202 -7.969287 -0.000000\n0.000000 15.938573 -0.000000\n0.000000 0.000000 15.675762\nMg Fe\n149 1\ndirect\n0.397382 0.000204 -0.000000 Mg\n0.602823 0.000204 0.000000 Mg\n0.811073 0.001601 0.000000 Mg\n0.190528 0.001601 0.000000 Mg\n0.998399 0.188926 0.000000 Mg\n0.190528 0.188927 0.000000 Mg\n0.801175 0.198825 0.000000 Mg\n0.397650 0.198825 0.000000 Mg\n0.599710 0.199421 0.000000 Mg\n0.999797 0.397178 0.000000 Mg\n0.397382 0.397178 0.000000 Mg\n0.198605 0.397212 -0.000000 Mg\n0.599710 0.400290 0.000000 Mg\n0.800579 0.400290 0.000000 Mg\n0.199680 0.599840 0.000000 Mg\n0.400160 0.599840 0.000000 Mg\n0.801175 0.602350 0.000000 Mg\n0.999797 0.602619 0.000000 Mg\n0.602823 0.602619 0.000000 Mg\n0.400160 0.800320 0.000000 Mg\n0.198605 0.801394 0.000000 Mg\n0.602788 0.801394 0.000000 Mg\n0.811073 0.809472 0.000000 Mg\n0.998399 0.809472 -0.000000 Mg\n0.063336 0.126671 0.157094 Mg\n0.873329 0.936664 0.157094 Mg\n0.063336 0.936664 0.157094 Mg\n0.264899 0.331290 0.165590 Mg\n0.066391 0.331291 0.165590 Mg\n0.066391 0.735101 0.165590 Mg\n0.668710 0.735102 0.165590 Mg\n0.264899 0.933609 0.165590 Mg\n0.668710 0.933609 0.165590 Mg\n0.066567 0.533283 0.166315 Mg\n0.466716 0.533284 0.166315 Mg\n0.466716 0.933433 0.166315 Mg\n0.666538 0.133526 0.166639 Mg\n0.466988 0.133526 0.166639 Mg\n0.866474 0.333461 0.166639 Mg\n0.466988 0.333462 0.166639 Mg\n0.666538 0.533012 0.166639 Mg\n0.866474 0.533013 0.166639 Mg\n0.666667 0.333334 0.166552 Mg\n0.266531 0.533063 0.166550 Mg\n0.466936 0.733468 0.166550 Mg\n0.266531 0.733469 0.166550 Mg\n0.865875 0.134125 0.166923 Mg\n0.268250 0.134125 0.166923 Mg\n0.865875 0.731750 0.166923 Mg\n0.800832 0.999569 0.331161 Mg\n0.198736 0.999569 0.331161 Mg\n0.198736 0.199167 0.331161 Mg\n0.000431 0.199168 0.331161 Mg\n0.800832 0.801264 0.331161 Mg\n0.000431 0.801264 0.331161 Mg\n0.000000 0.000000 0.331869 Mg\n0.600491 -0.000043 0.332954 Mg\n0.399467 -0.000043 0.332954 Mg\n0.399467 0.399509 0.332954 Mg\n0.000043 0.399509 0.332954 Mg\n0.000043 0.600533 0.332954 Mg\n0.600491 0.600533 0.332954 Mg\n0.599814 0.199627 0.333275 Mg\n0.800373 0.400186 0.333275 Mg\n0.599814 0.400187 0.333275 Mg\n0.200081 0.400161 0.333309 Mg\n0.599839 0.799919 0.333309 Mg\n0.200081 0.799920 0.333309 Mg\n0.399753 0.199876 0.333403 Mg\n0.800125 0.199876 0.333403 Mg\n0.800125 0.600247 0.333403 Mg\n0.199936 0.599967 0.333513 Mg\n0.400032 0.599968 0.333513 Mg\n0.400032 0.800064 0.333513 Mg\n0.866780 0.133219 0.500000 Mg\n0.266441 0.133220 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.467045 0.133674 0.500000 Mg\n0.666629 0.133674 0.500000 Mg\n0.266629 0.332953 0.500000 Mg\n0.066324 0.332953 0.500000 Mg\n0.866327 0.333371 0.500000 Mg\n0.467045 0.333372 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.666629 0.532956 0.500000 Mg\n0.866327 0.532956 0.500000 Mg\n0.066016 0.533008 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266529 0.533058 0.500000 Mg\n0.667047 0.733371 0.500000 Mg\n0.066324 0.733371 0.500000 Mg\n0.466942 0.733471 0.500000 Mg\n0.266529 0.733471 0.500000 Mg\n0.866780 0.733560 0.500000 Mg\n0.866603 0.933300 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.466991 0.933984 0.500000 Mg\n0.667047 0.933676 0.500000 Mg\n0.266629 0.933676 0.500000 Mg\n0.199936 0.599967 0.666487 Mg\n0.400032 0.599968 0.666487 Mg\n0.400032 0.800064 0.666487 Mg\n0.399753 0.199876 0.666597 Mg\n0.800125 0.199876 0.666597 Mg\n0.800125 0.600247 0.666597 Mg\n0.200081 0.400161 0.666692 Mg\n0.599839 0.799919 0.666692 Mg\n0.200081 0.799920 0.666692 Mg\n0.599814 0.199627 0.666726 Mg\n0.800373 0.400186 0.666726 Mg\n0.599814 0.400187 0.666726 Mg\n0.600491 -0.000043 0.667046 Mg\n0.399467 -0.000043 0.667046 Mg\n0.399467 0.399509 0.667046 Mg\n0.000043 0.399509 0.667046 Mg\n0.000043 0.600533 0.667046 Mg\n0.600491 0.600533 0.667046 Mg\n0.000000 0.000000 0.668131 Mg\n0.800832 0.999569 0.668839 Mg\n0.198736 0.999569 0.668839 Mg\n0.198736 0.199167 0.668839 Mg\n0.000431 0.199168 0.668839 Mg\n0.800832 0.801264 0.668839 Mg\n0.000431 0.801264 0.668839 Mg\n0.865875 0.134125 0.833077 Mg\n0.268250 0.134125 0.833077 Mg\n0.865875 0.731750 0.833077 Mg\n0.266531 0.533063 0.833449 Mg\n0.466936 0.733468 0.833449 Mg\n0.266531 0.733469 0.833449 Mg\n0.666667 0.333334 0.833448 Mg\n0.666538 0.133526 0.833361 Mg\n0.466988 0.133526 0.833361 Mg\n0.866474 0.333461 0.833361 Mg\n0.466988 0.333462 0.833361 Mg\n0.666538 0.533012 0.833361 Mg\n0.866474 0.533013 0.833361 Mg\n0.066567 0.533283 0.833685 Mg\n0.466716 0.533284 0.833685 Mg\n0.466716 0.933433 0.833685 Mg\n0.264899 0.331290 0.834410 Mg\n0.066391 0.331291 0.834410 Mg\n0.066391 0.735101 0.834410 Mg\n0.668710 0.735102 0.834410 Mg\n0.264899 0.933609 0.834410 Mg\n0.668710 0.933609 0.834410 Mg\n0.063336 0.126671 0.842907 Mg\n0.873329 0.936664 0.842907 Mg\n0.063336 0.936664 0.842907 Mg\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg",
"density": 1.7705942013882257,
"density_atomic": 0.04349439742290317,
"volume": 3448.7200395380896,
"volume_molar": 13.845785013287427,
"formula_full": "Mg149 Fe1",
"formula_reduced": "Mg149Fe",
"formula_anonymous": "AB149",
"energy": -249.07205679,
"energy_per_atom": -1.6604803786,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -249.07205679,
"band_gap": 0.0552999999999999,
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"total_magnetization": 0.0760802,
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"updated_at": "2021-11-28T01:36:31.062000Z",
"spacegroup": 187
},
{
"id": "mp-1185641",
"created_at": "2022-09-04T14:46:18.304868Z",
"structure_string": "Mg149 V1\n1.0\n13.779286 -7.955544 0.000000\n0.000000 15.911088 0.000000\n0.000000 0.000000 15.591568\nMg V\n149 1\ndirect\n0.601596 0.000181 -0.000000 Mg\n0.398582 0.000181 -0.000000 Mg\n0.804653 0.000306 0.000000 Mg\n0.195653 0.000305 0.000000 Mg\n0.195653 0.195348 -0.000000 Mg\n0.999695 0.195350 0.000000 Mg\n0.599862 0.199726 -0.000000 Mg\n0.800250 0.199750 -0.000000 Mg\n0.399502 0.199750 0.000000 Mg\n0.398582 0.398402 0.000000 Mg\n0.999819 0.398401 0.000000 Mg\n0.199515 0.399031 -0.000000 Mg\n0.599862 0.400135 0.000000 Mg\n0.800274 0.400137 -0.000000 Mg\n0.400034 0.599966 0.000000 Mg\n0.199930 0.599964 -0.000000 Mg\n0.800250 0.600500 0.000000 Mg\n0.601596 0.601414 0.000000 Mg\n0.999819 0.601419 0.000000 Mg\n0.400034 0.800069 -0.000000 Mg\n0.600966 0.800484 0.000000 Mg\n0.199515 0.800484 0.000000 Mg\n0.804653 0.804346 -0.000000 Mg\n0.999695 0.804344 -0.000000 Mg\n0.065208 0.130417 0.162351 Mg\n0.065208 0.934791 0.162351 Mg\n0.869581 0.934790 0.162350 Mg\n0.266005 0.332691 0.166286 Mg\n0.066687 0.332691 0.166286 Mg\n0.667308 0.733996 0.166286 Mg\n0.066687 0.733997 0.166286 Mg\n0.266005 0.933313 0.166286 Mg\n0.667308 0.933312 0.166286 Mg\n0.066593 0.533296 0.166399 Mg\n0.466705 0.533297 0.166399 Mg\n0.466705 0.933408 0.166399 Mg\n0.267343 0.133671 0.166398 Mg\n0.866329 0.133672 0.166402 Mg\n0.866329 0.732657 0.166402 Mg\n0.266630 0.533261 0.166539 Mg\n0.466739 0.733369 0.166539 Mg\n0.266630 0.733370 0.166539 Mg\n0.666669 0.333334 0.166500 Mg\n0.466712 0.133452 0.166699 Mg\n0.666741 0.133453 0.166701 Mg\n0.466712 0.333260 0.166699 Mg\n0.866548 0.333260 0.166700 Mg\n0.866548 0.533289 0.166700 Mg\n0.666741 0.533288 0.166701 Mg\n0.199353 0.199570 0.332038 Mg\n0.000219 0.199569 0.332039 Mg\n0.000219 0.800650 0.332039 Mg\n0.800432 0.800650 0.332041 Mg\n0.800432 0.999782 0.332041 Mg\n0.199353 0.999783 0.332038 Mg\n0.999999 1.000000 0.333100 Mg\n0.600233 0.999891 0.333048 Mg\n0.399661 0.999891 0.333049 Mg\n0.000109 0.399766 0.333046 Mg\n0.399661 0.399768 0.333049 Mg\n0.000109 0.600343 0.333046 Mg\n0.600233 0.600342 0.333048 Mg\n0.200033 0.400066 0.333355 Mg\n0.599932 0.799967 0.333356 Mg\n0.200033 0.799967 0.333355 Mg\n0.599872 0.199746 0.333297 Mg\n0.800257 0.400128 0.333297 Mg\n0.599872 0.400126 0.333297 Mg\n0.199959 0.599979 0.333326 Mg\n0.400024 0.599981 0.333327 Mg\n0.400024 0.800043 0.333327 Mg\n0.800104 0.199893 0.333455 Mg\n0.399789 0.199895 0.333456 Mg\n0.800104 0.600211 0.333455 Mg\n0.266357 0.133178 0.500000 Mg\n0.866820 0.133179 0.500000 Mg\n0.066591 0.133185 0.500000 Mg\n0.466748 0.133568 0.500000 Mg\n0.666821 0.133567 0.500000 Mg\n0.066433 0.332901 0.500000 Mg\n0.266473 0.332903 0.500000 Mg\n0.466748 0.333179 0.500000 Mg\n0.866433 0.333180 0.500000 Mg\n0.666669 0.333334 0.500000 Mg\n0.266526 0.533056 0.500000 Mg\n0.466953 0.533048 0.500000 Mg\n0.066095 0.533047 0.500000 Mg\n0.666821 0.533254 0.500000 Mg\n0.866433 0.533253 0.500000 Mg\n0.466945 0.733472 0.500000 Mg\n0.266526 0.733469 0.500000 Mg\n0.667096 0.733526 0.500000 Mg\n0.066433 0.733530 0.500000 Mg\n0.866820 0.733642 0.500000 Mg\n0.066591 0.933406 0.500000 Mg\n0.866812 0.933406 0.500000 Mg\n0.266473 0.933570 0.500000 Mg\n0.667096 0.933569 0.500000 Mg\n0.466953 0.933905 0.500000 Mg\n0.800104 0.199893 0.666545 Mg\n0.399789 0.199895 0.666544 Mg\n0.800104 0.600211 0.666545 Mg\n0.199959 0.599979 0.666674 Mg\n0.400024 0.599981 0.666673 Mg\n0.400024 0.800043 0.666673 Mg\n0.599872 0.199746 0.666703 Mg\n0.800257 0.400128 0.666703 Mg\n0.599872 0.400126 0.666703 Mg\n0.200033 0.400066 0.666645 Mg\n0.599932 0.799967 0.666644 Mg\n0.200033 0.799967 0.666645 Mg\n0.600233 0.999891 0.666952 Mg\n0.399661 0.999891 0.666951 Mg\n0.000109 0.399766 0.666954 Mg\n0.399661 0.399768 0.666951 Mg\n0.000109 0.600343 0.666954 Mg\n0.600233 0.600342 0.666952 Mg\n0.999999 1.000000 0.666900 Mg\n0.199353 0.199570 0.667962 Mg\n0.000219 0.199569 0.667961 Mg\n0.000219 0.800650 0.667961 Mg\n0.800432 0.800650 0.667959 Mg\n0.800432 0.999782 0.667959 Mg\n0.199353 0.999783 0.667962 Mg\n0.466712 0.133452 0.833301 Mg\n0.666741 0.133453 0.833299 Mg\n0.466712 0.333260 0.833301 Mg\n0.866548 0.333260 0.833300 Mg\n0.866548 0.533289 0.833300 Mg\n0.666741 0.533288 0.833299 Mg\n0.666669 0.333334 0.833500 Mg\n0.266630 0.533261 0.833461 Mg\n0.466739 0.733369 0.833461 Mg\n0.266630 0.733370 0.833461 Mg\n0.267343 0.133671 0.833602 Mg\n0.866329 0.133672 0.833598 Mg\n0.866329 0.732657 0.833598 Mg\n0.066593 0.533296 0.833601 Mg\n0.466705 0.533297 0.833601 Mg\n0.466705 0.933408 0.833601 Mg\n0.266005 0.332691 0.833714 Mg\n0.066687 0.332691 0.833714 Mg\n0.667308 0.733996 0.833714 Mg\n0.066687 0.733997 0.833714 Mg\n0.266005 0.933313 0.833714 Mg\n0.667308 0.933312 0.833714 Mg\n0.065208 0.130417 0.837649 Mg\n0.065208 0.934791 0.837649 Mg\n0.869581 0.934790 0.837650 Mg\n0.999995 0.999998 0.000000 V\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"V"
],
"chemical_system": "Mg-V",
"density": 1.7839434955537168,
"density_atomic": 0.04388083406453891,
"volume": 3418.3488805017582,
"volume_molar": 13.723852083446673,
"formula_full": "Mg149 V1",
"formula_reduced": "Mg149V",
"formula_anonymous": "AB149",
"energy": -250.29732654,
"energy_per_atom": -1.6686488436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.29732654,
"band_gap": 0.0794999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.5404552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.240000Z",
"spacegroup": 187
},
{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.7998243872229973,
"density_atomic": 0.04371134325235334,
"volume": 3431.603534442385,
"volume_molar": 13.777066344617035,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
"formula_anonymous": "AB149",
"energy": -251.6035373,
"energy_per_atom": -1.6773569153333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -251.6035373,
"band_gap": 0.0977999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0122616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
}
]
}