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{
"id": "mp-1021406",
"created_at": "2022-09-04T14:47:28.447094Z",
"structure_string": "K2 Mg12 B2\n1.0\n4.526894 0.000000 0.000000\n0.000000 6.179443 0.000000\n0.000000 0.000000 14.389335\nK Mg B\n2 12 2\ndirect\n0.500000 0.000000 0.203917 K\n0.500000 0.500000 0.703917 K\n0.500000 0.266488 0.442085 Mg\n0.500000 0.733512 0.442085 Mg\n0.000000 0.725952 0.079752 Mg\n0.000000 0.274048 0.079752 Mg\n0.000000 0.000000 0.374004 Mg\n0.000000 0.500000 0.317490 Mg\n0.500000 0.766488 0.942085 Mg\n0.500000 0.233512 0.942085 Mg\n0.000000 0.225952 0.579752 Mg\n0.000000 0.774048 0.579752 Mg\n0.000000 0.500000 0.874004 Mg\n0.000000 0.000000 0.817490 Mg\n0.500000 0.500000 0.060912 B\n0.500000 0.000000 0.560912 B\n",
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{
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},
{
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"created_at": "2022-09-04T14:48:02.950540Z",
"structure_string": "Na12 Rh4\n1.0\n5.075736 0.000000 0.000000\n0.000000 8.791626 0.000000\n0.000000 0.000000 9.020444\nNa Rh\n12 4\ndirect\n0.250000 0.881793 0.554329 Na\n0.250000 0.618207 0.054329 Na\n0.750000 0.118207 0.445671 Na\n0.750000 0.381793 0.945671 Na\n0.250000 0.961686 0.901351 Na\n0.250000 0.538314 0.401351 Na\n0.750000 0.038314 0.098649 Na\n0.750000 0.461686 0.598649 Na\n0.250000 0.258330 0.709242 Na\n0.250000 0.241670 0.209242 Na\n0.750000 0.741670 0.290758 Na\n0.750000 0.758330 0.790758 Na\n0.250000 0.592303 0.732131 Rh\n0.250000 0.907697 0.232131 Rh\n0.750000 0.407697 0.267869 Rh\n0.750000 0.092303 0.767869 Rh\n",
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"formula_full": "Na12 Rh4",
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{
"id": "mp-1217262",
"created_at": "2022-09-04T14:41:26.586128Z",
"structure_string": "Th1 U1 Se2\n1.0\n4.142004 0.000000 0.000000\n0.000000 4.142004 0.000000\n0.000000 0.000000 5.865718\nTh U Se\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n",
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"formula_full": "Th1 U1 Se2",
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{
"id": "mp-1198083",
"created_at": "2022-09-04T14:42:03.633773Z",
"structure_string": "Gd20 Ge16\n1.0\n7.737264 0.000000 0.000000\n0.000000 7.838966 0.000000\n0.000000 0.000000 14.933136\nGd Ge\n20 16\ndirect\n0.475901 0.321797 0.900194 Gd\n0.975901 0.178203 0.599806 Gd\n0.524099 0.678203 0.400194 Gd\n0.024099 0.821797 0.099806 Gd\n0.524099 0.678203 0.099806 Gd\n0.024099 0.821797 0.400194 Gd\n0.475901 0.321797 0.599806 Gd\n0.975901 0.178203 0.900194 Gd\n0.122637 0.661887 0.883265 Gd\n0.622637 0.838113 0.616735 Gd\n0.877363 0.338113 0.383265 Gd\n0.377363 0.161887 0.116735 Gd\n0.877363 0.338113 0.116735 Gd\n0.377363 0.161887 0.383265 Gd\n0.122637 0.661887 0.616735 Gd\n0.622637 0.838113 0.883265 Gd\n0.709273 0.000616 0.250000 Gd\n0.209273 0.499384 0.250000 Gd\n0.290727 0.999384 0.750000 Gd\n0.790727 0.500616 0.750000 Gd\n0.282144 0.967103 0.955892 Ge\n0.782144 0.532897 0.544108 Ge\n0.717856 0.032897 0.455892 Ge\n0.217856 0.467103 0.044108 Ge\n0.717856 0.032897 0.044108 Ge\n0.217856 0.467103 0.455892 Ge\n0.282144 0.967103 0.544108 Ge\n0.782144 0.532897 0.955892 Ge\n0.582286 0.387416 0.250000 Ge\n0.082286 0.112584 0.250000 Ge\n0.417714 0.612584 0.750000 Ge\n0.917714 0.887416 0.750000 Ge\n0.825438 0.633532 0.250000 Ge\n0.325438 0.866468 0.250000 Ge\n0.174562 0.366468 0.750000 Ge\n0.674562 0.133532 0.750000 Ge\n",
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"density": 7.896796605658388,
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"volume": 905.7267961159376,
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"formula_full": "Gd20 Ge16",
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"formula_anonymous": "A4B5",
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{
"id": "mp-22284",
"created_at": "2022-09-04T14:42:07.346180Z",
"structure_string": "Sr4 In4 Pt4\n1.0\n4.568546 0.000000 0.000000\n0.000000 7.661536 0.000000\n0.000000 0.000000 8.625492\nSr In Pt\n4 4 4\ndirect\n0.750000 0.969652 0.678628 Sr\n0.250000 0.030348 0.321372 Sr\n0.750000 0.469652 0.821372 Sr\n0.250000 0.530348 0.178628 Sr\n0.750000 0.352586 0.435291 In\n0.250000 0.147414 0.935291 In\n0.250000 0.647414 0.564709 In\n0.750000 0.852586 0.064709 In\n0.250000 0.777694 0.879465 Pt\n0.250000 0.277694 0.620535 Pt\n0.750000 0.722306 0.379465 Pt\n0.750000 0.222306 0.120535 Pt\n",
"nsites": 12,
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"elements": [
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{
"id": "mp-1223580",
"created_at": "2022-09-04T14:44:01.510341Z",
"structure_string": "La12 Sn5 S28\n1.0\n10.384684 0.000000 0.000000\n5.190421 10.839508 0.000000\n5.191012 4.049653 10.057892\nLa Sn S\n12 5 28\ndirect\n0.134620 0.245489 0.985720 La\n0.131502 0.753800 0.460798 La\n0.215598 0.473371 0.180946 La\n0.229526 0.946675 0.686883 La\n0.634181 0.198996 0.938460 La\n0.653733 0.711193 0.418777 La\n0.870777 0.771849 0.011670 La\n0.860550 0.282411 0.490953 La\n0.773308 0.579961 0.787937 La\n0.783979 0.051885 0.292347 La\n0.344995 0.815268 0.055288 La\n0.366779 0.326670 0.534790 La\n0.665396 0.512382 0.156801 Sn\n0.668294 0.007722 0.655469 Sn\n0.330882 0.592727 0.741561 Sn\n0.335885 0.090255 0.241912 Sn\n0.999958 0.249199 0.750700 Sn\n0.847312 0.255671 0.988173 S\n0.838580 0.756708 0.506345 S\n0.262614 0.574021 0.324742 S\n0.243474 0.088556 0.820548 S\n0.898497 0.544293 0.294562 S\n0.908962 0.057429 0.789793 S\n0.162406 0.746287 0.990783 S\n0.147316 0.241474 0.516791 S\n0.757978 0.410102 0.685056 S\n0.737550 0.927460 0.172435 S\n0.094740 0.436518 0.711153 S\n0.099287 0.958452 0.204104 S\n0.421745 0.053643 0.035787 S\n0.425420 0.555739 0.536318 S\n0.094703 0.254463 0.236918 S\n0.088107 0.750183 0.729658 S\n0.479579 0.225554 0.205452 S\n0.491222 0.716747 0.698480 S\n0.574163 0.716606 0.193642 S\n0.576390 0.213962 0.693493 S\n0.908820 0.518060 0.997096 S\n0.909743 0.019413 0.496986 S\n0.517161 0.547559 0.026224 S\n0.514241 0.049279 0.527127 S\n0.662300 0.819295 0.857677 S\n0.671089 0.310077 0.345810 S\n0.332483 0.397914 0.937880 S\n0.334156 0.894681 0.435954 S\n",
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{
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"structure_string": "Te2 I2 N2 O20\n1.0\n13.535683 0.311058 -0.526147\n-1.745250 8.111132 1.748275\n-0.515576 1.687030 6.299170\nTe I N O\n2 2 2 20\ndirect\n0.762630 0.718190 0.755519 Te\n0.237370 0.281810 0.244481 Te\n0.202796 0.643502 0.731714 I\n0.797204 0.356498 0.268286 I\n0.109931 0.206268 0.644453 N\n0.890069 0.793732 0.355547 N\n0.771098 0.458183 0.925283 O\n0.228902 0.541817 0.074717 O\n0.463007 0.414747 0.808168 O\n0.536993 0.585253 0.191832 O\n0.657820 0.732303 0.556716 O\n0.342180 0.267697 0.443284 O\n0.576667 0.460682 0.341188 O\n0.423333 0.539318 0.658812 O\n0.766273 0.772389 0.994362 O\n0.233727 0.227611 0.005638 O\n0.890486 0.811536 0.611866 O\n0.109514 0.188464 0.388134 O\n0.953731 0.898012 0.246538 O\n0.046269 0.101988 0.753462 O\n0.925400 0.450706 0.288644 O\n0.074600 0.549294 0.711356 O\n0.797643 0.130650 0.319407 O\n0.202357 0.869350 0.680593 O\n0.518428 0.018419 0.078131 O\n0.481572 0.981581 0.921869 O\n",
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{
"id": "mp-1039088",
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{
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"structure_string": "Ca4 Sn4 S12\n1.0\n8.111912 0.000000 0.000000\n0.000000 7.874281 0.000000\n0.000000 3.677825 7.878180\nCa Sn S\n4 4 12\ndirect\n0.097364 0.880602 0.356760 Ca\n0.597364 0.119398 0.143240 Ca\n0.902636 0.119398 0.643240 Ca\n0.402636 0.880602 0.856760 Ca\n0.324363 0.388676 0.450348 Sn\n0.824363 0.611324 0.049652 Sn\n0.675637 0.611324 0.549652 Sn\n0.175637 0.388676 0.950348 Sn\n0.568244 0.269709 0.630877 S\n0.068244 0.730291 0.869123 S\n0.431756 0.730291 0.369123 S\n0.931756 0.269709 0.130877 S\n0.387206 0.462600 0.141921 S\n0.887206 0.537400 0.358079 S\n0.612794 0.537400 0.858079 S\n0.112794 0.462600 0.641921 S\n0.279379 0.064426 0.046110 S\n0.779379 0.935574 0.453890 S\n0.720621 0.935574 0.953890 S\n0.220621 0.064426 0.546110 S\n",
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{
"id": "mp-1207809",
"created_at": "2022-09-04T14:40:18.674898Z",
"structure_string": "Y12 Co5 Bi1\n1.0\n-4.763736 4.772284 4.980599\n4.763736 -4.772284 4.980599\n4.763736 4.772284 -4.980599\nY Co Bi\n12 5 1\ndirect\n0.288708 0.182860 0.471568 Y\n0.711292 0.817140 0.528432 Y\n0.288708 0.817140 0.105849 Y\n0.711292 0.182860 0.894151 Y\n0.621015 0.311616 0.309399 Y\n0.378985 0.688384 0.690601 Y\n0.002217 0.311616 0.690601 Y\n0.997783 0.688384 0.309399 Y\n0.206900 0.402049 0.195149 Y\n0.793100 0.597951 0.804851 Y\n0.206900 0.011751 0.804851 Y\n0.793100 0.988249 0.195149 Y\n0.000000 0.379247 0.379247 Co\n0.000000 0.620753 0.620753 Co\n0.390237 0.890237 0.500000 Co\n0.609763 0.109763 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Co",
"Bi"
],
"chemical_system": "Bi-Co-Y",
"density": 5.758058689180069,
"density_atomic": 0.039742663586100666,
"volume": 452.91378020005686,
"volume_molar": 15.152836313935799,
"formula_full": "Y12 Co5 Bi1",
"formula_reduced": "Y12Co5Bi",
"formula_anonymous": "AB5C12",
"energy": -121.97327689,
"energy_per_atom": -6.776293160555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.97327689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.184000Z",
"spacegroup": 71
},
{
"id": "mp-1210675",
"created_at": "2022-09-04T14:43:46.257335Z",
"structure_string": "Pr4 Cl12 O12\n1.0\n4.301130 0.000000 0.000000\n0.000000 8.594439 0.000000\n0.000000 0.000000 19.059072\nPr Cl O\n4 12 12\ndirect\n0.635786 0.750000 0.017017 Pr\n0.364214 0.250000 0.982983 Pr\n0.135786 0.250000 0.482983 Pr\n0.864214 0.750000 0.517017 Pr\n0.815171 0.051905 0.577624 Cl\n0.184829 0.948095 0.422376 Cl\n0.315171 0.948095 0.922376 Cl\n0.184829 0.551905 0.422376 Cl\n0.684829 0.051905 0.077624 Cl\n0.815171 0.448095 0.577624 Cl\n0.684829 0.448095 0.077624 Cl\n0.315171 0.551905 0.922376 Cl\n0.309314 0.750000 0.657297 Cl\n0.690686 0.250000 0.342703 Cl\n0.809314 0.250000 0.842703 Cl\n0.190686 0.750000 0.157297 Cl\n0.806749 0.678074 0.800437 O\n0.193251 0.321926 0.199563 O\n0.306749 0.321926 0.699563 O\n0.193251 0.178074 0.199563 O\n0.693251 0.678074 0.300437 O\n0.806749 0.821926 0.800437 O\n0.693251 0.821926 0.300437 O\n0.306749 0.178074 0.699563 O\n0.355738 0.750000 0.569324 O\n0.644262 0.250000 0.430676 O\n0.855738 0.250000 0.930676 O\n0.144262 0.750000 0.069324 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr",
"density": 2.7836779199291395,
"density_atomic": 0.039742591063844285,
"volume": 704.5338326084361,
"volume_molar": 15.15286396482243,
"formula_full": "Pr4 Cl12 O12",
"formula_reduced": "Pr(ClO)3",
"formula_anonymous": "AB3C3",
"energy": -136.67631204999998,
"energy_per_atom": -4.881296858928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.74431205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.249000Z",
"spacegroup": 62
}
]
}