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{
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"results": [
{
"id": "mp-1369942",
"created_at": "2022-09-04T14:44:21.538245Z",
"structure_string": "Mg4 Co4 P8 O28\n1.0\n0.575424 -0.226949 7.052982\n6.907740 5.600773 -3.516731\n-5.809983 5.680221 1.814389\nMg Co P O\n4 4 8 28\ndirect\n0.687366 0.571939 0.733436 Mg\n0.187634 0.071395 0.233673 Mg\n0.312134 0.427863 0.266422 Mg\n0.812571 0.928465 0.766116 Mg\n0.696711 0.885347 0.199093 Co\n0.803417 0.615540 0.299899 Co\n0.196899 0.384358 0.700015 Co\n0.303788 0.115036 0.799813 Co\n0.961294 0.203808 0.026281 P\n0.461582 0.703969 0.526381 P\n0.038431 0.796175 0.973912 P\n0.538821 0.296004 0.473433 P\n0.333120 0.638666 0.004089 P\n0.834202 0.138989 0.503663 P\n0.666379 0.361303 0.996002 P\n0.166310 0.860904 0.496243 P\n0.162390 0.680144 0.925066 O\n0.663979 0.180726 0.424220 O\n0.837027 0.319697 0.075067 O\n0.336488 0.819389 0.576066 O\n0.817194 0.042046 0.010216 O\n0.318434 0.541971 0.510043 O\n0.182205 0.957938 0.989810 O\n0.681844 0.458033 0.489925 O\n0.768014 0.436382 0.848015 O\n0.268315 0.935892 0.348323 O\n0.231487 0.563226 0.151839 O\n0.732328 0.064386 0.651903 O\n0.607710 0.470904 0.142427 O\n0.107314 0.970721 0.642319 O\n0.392282 0.529503 0.857446 O\n0.892822 0.029093 0.357682 O\n0.897563 0.759890 0.837769 O\n0.398470 0.259508 0.336828 O\n0.101605 0.239876 0.162760 O\n0.601972 0.740463 0.663018 O\n0.917183 0.771671 0.140836 O\n0.417051 0.270637 0.639995 O\n0.082947 0.228422 0.859593 O\n0.583374 0.729457 0.359950 O\n0.492495 0.218440 0.966353 O\n0.992725 0.717830 0.466258 O\n0.506130 0.781928 0.034365 O\n0.007989 0.282064 0.533438 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P",
"density": 3.2737600129946296,
"density_atomic": 0.08432389724503808,
"volume": 521.7975145543824,
"volume_molar": 7.141677456510544,
"formula_full": "Mg4 Co4 P8 O28",
"formula_reduced": "MgCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -330.8528357,
"energy_per_atom": -7.519382629545455,
"energy_above_hull": null,
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"band_gap": 3.0864000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.118000Z",
"spacegroup": 2
},
{
"id": "mp-1185556",
"created_at": "2022-09-04T14:44:21.549985Z",
"structure_string": "Mg149 H1\n1.0\n13.810616 -7.973567 0.000000\n0.000000 15.947135 -0.000000\n0.000000 0.000000 15.645156\nMg H\n149 1\ndirect\n0.804267 0.000787 -0.000000 Mg\n0.196520 0.000787 -0.000000 Mg\n0.196520 0.195732 -0.000000 Mg\n0.999213 0.195733 -0.000000 Mg\n0.399072 0.199536 -0.000000 Mg\n0.800464 0.199536 -0.000000 Mg\n0.599948 0.199896 -0.000000 Mg\n0.199351 0.398703 -0.000000 Mg\n0.000242 0.399642 -0.000000 Mg\n0.399400 0.399643 -0.000000 Mg\n0.800104 0.400052 -0.000000 Mg\n0.599948 0.400052 -0.000000 Mg\n0.200181 0.600090 -0.000000 Mg\n0.399909 0.600090 -0.000000 Mg\n0.000242 0.600599 -0.000000 Mg\n0.600357 0.600600 -0.000000 Mg\n0.800464 0.600929 -0.000000 Mg\n0.399909 0.799819 -0.000000 Mg\n0.601298 0.800649 -0.000000 Mg\n0.199351 0.800649 -0.000000 Mg\n0.804267 0.803480 -0.000000 Mg\n0.999213 0.803481 -0.000000 Mg\n0.600357 0.999757 -0.000000 Mg\n0.399400 0.999757 -0.000000 Mg\n0.065095 0.130188 0.162793 Mg\n0.065095 0.934905 0.162793 Mg\n0.869812 0.934905 0.162793 Mg\n0.265834 0.332446 0.166151 Mg\n0.066612 0.332446 0.166151 Mg\n0.066612 0.734165 0.166151 Mg\n0.667554 0.734165 0.166151 Mg\n0.667554 0.933388 0.166151 Mg\n0.265834 0.933388 0.166151 Mg\n0.666667 0.333333 0.166378 Mg\n0.666899 0.133117 0.166402 Mg\n0.466218 0.133118 0.166402 Mg\n0.866882 0.333100 0.166402 Mg\n0.466218 0.333101 0.166402 Mg\n0.866882 0.533782 0.166402 Mg\n0.666899 0.533782 0.166402 Mg\n0.867100 0.132900 0.166443 Mg\n0.265799 0.132900 0.166443 Mg\n0.867100 0.734201 0.166443 Mg\n0.266442 0.532883 0.166451 Mg\n0.467117 0.733558 0.166451 Mg\n0.266442 0.733559 0.166451 Mg\n0.066659 0.533330 0.166637 Mg\n0.466670 0.533330 0.166637 Mg\n0.466670 0.933340 0.166637 Mg\n0.000000 -0.000000 0.330882 Mg\n0.199526 0.999697 0.332946 Mg\n0.800172 0.999698 0.332946 Mg\n0.000303 0.199829 0.332946 Mg\n0.199526 0.199829 0.332946 Mg\n0.800172 0.800474 0.332946 Mg\n0.000303 0.800474 0.332946 Mg\n0.599994 0.199988 0.333043 Mg\n0.800012 0.400006 0.333043 Mg\n0.599994 0.400007 0.333043 Mg\n0.800203 0.199797 0.333086 Mg\n0.399595 0.199797 0.333086 Mg\n0.800203 0.600405 0.333086 Mg\n0.399923 0.999958 0.333240 Mg\n0.600036 0.999958 0.333240 Mg\n0.000042 0.399964 0.333240 Mg\n0.399923 0.399965 0.333240 Mg\n0.000042 0.600077 0.333240 Mg\n0.600036 0.600077 0.333240 Mg\n0.200002 0.400003 0.333149 Mg\n0.599997 0.799998 0.333149 Mg\n0.200002 0.799999 0.333149 Mg\n0.200035 0.600017 0.333424 Mg\n0.399982 0.600017 0.333424 Mg\n0.399982 0.799965 0.333424 Mg\n0.066413 0.132825 0.500000 Mg\n0.266613 0.133307 0.500000 Mg\n0.866693 0.133307 0.500000 Mg\n0.666701 0.133620 0.500000 Mg\n0.466919 0.133620 0.500000 Mg\n0.066553 0.333128 0.500000 Mg\n0.266575 0.333128 0.500000 Mg\n0.866379 0.333298 0.500000 Mg\n0.466919 0.333298 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666701 0.533081 0.500000 Mg\n0.866379 0.533081 0.500000 Mg\n0.066441 0.533221 0.500000 Mg\n0.466779 0.533221 0.500000 Mg\n0.266546 0.533093 0.500000 Mg\n0.866693 0.733387 0.500000 Mg\n0.066553 0.733424 0.500000 Mg\n0.666871 0.733425 0.500000 Mg\n0.466907 0.733454 0.500000 Mg\n0.266546 0.733454 0.500000 Mg\n0.666871 0.933446 0.500000 Mg\n0.266575 0.933446 0.500000 Mg\n0.867175 0.933587 0.500000 Mg\n0.066413 0.933587 0.500000 Mg\n0.466779 0.933559 0.500000 Mg\n0.200035 0.600017 0.666576 Mg\n0.399982 0.600017 0.666576 Mg\n0.399982 0.799965 0.666576 Mg\n0.200002 0.400003 0.666852 Mg\n0.599997 0.799998 0.666852 Mg\n0.200002 0.799999 0.666852 Mg\n0.399923 0.999958 0.666760 Mg\n0.600036 0.999958 0.666760 Mg\n0.000042 0.399964 0.666760 Mg\n0.399923 0.399965 0.666760 Mg\n0.000042 0.600077 0.666760 Mg\n0.600036 0.600077 0.666760 Mg\n0.800203 0.199797 0.666914 Mg\n0.399595 0.199797 0.666914 Mg\n0.800203 0.600405 0.666914 Mg\n0.599994 0.199988 0.666956 Mg\n0.800012 0.400006 0.666956 Mg\n0.599994 0.400007 0.666956 Mg\n0.199526 0.999697 0.667054 Mg\n0.800172 0.999698 0.667054 Mg\n0.000303 0.199829 0.667054 Mg\n0.199526 0.199829 0.667054 Mg\n0.800172 0.800474 0.667054 Mg\n0.000303 0.800474 0.667054 Mg\n0.000000 -0.000000 0.669118 Mg\n0.066659 0.533330 0.833363 Mg\n0.466670 0.533330 0.833363 Mg\n0.466670 0.933340 0.833363 Mg\n0.266442 0.532883 0.833549 Mg\n0.467117 0.733558 0.833549 Mg\n0.266442 0.733559 0.833549 Mg\n0.867100 0.132900 0.833557 Mg\n0.265799 0.132900 0.833557 Mg\n0.867100 0.734201 0.833557 Mg\n0.666899 0.133117 0.833598 Mg\n0.466218 0.133118 0.833598 Mg\n0.866882 0.333100 0.833598 Mg\n0.466218 0.333101 0.833598 Mg\n0.866882 0.533782 0.833598 Mg\n0.666899 0.533782 0.833598 Mg\n0.666667 0.333333 0.833622 Mg\n0.265834 0.332446 0.833849 Mg\n0.066612 0.332446 0.833849 Mg\n0.066612 0.734165 0.833849 Mg\n0.667554 0.734165 0.833849 Mg\n0.667554 0.933388 0.833849 Mg\n0.265834 0.933388 0.833849 Mg\n0.065095 0.130188 0.837207 Mg\n0.065095 0.934905 0.837207 Mg\n0.869812 0.934905 0.837207 Mg\n0.000000 -0.000000 -0.000000 H\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"H"
],
"chemical_system": "H-Mg",
"density": 1.745726606305597,
"density_atomic": 0.04353270365169663,
"volume": 3445.6853679510423,
"volume_molar": 13.833601533649048,
"formula_full": "Mg149 H1",
"formula_reduced": "Mg149H",
"formula_anonymous": "AB149",
"energy": -244.07139858,
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"updated_at": "2021-11-28T01:36:32.232000Z",
"spacegroup": 187
},
{
"id": "mp-1234857",
"created_at": "2022-09-04T14:44:21.551410Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.267889 -0.395201 1.195935\n0.651378 -0.188809 -8.930586\n-1.012957 -12.180854 -0.267812\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.903877 0.300117 0.917332 Mg\n0.449729 0.498740 0.840393 H\n0.998414 0.004772 0.720979 H\n0.515932 0.462083 0.264958 H\n0.038211 0.978816 0.248792 H\n0.402405 0.771364 0.944621 C\n0.854309 0.218366 0.547017 C\n0.749926 0.306123 0.086601 C\n0.077471 0.754141 0.440136 C\n0.583620 0.761712 0.802760 S\n0.041133 0.249135 0.666642 S\n0.491072 0.231901 0.209534 S\n0.944778 0.733762 0.305874 S\n0.627212 0.601664 0.811234 O\n0.133221 0.102657 0.672516 O\n0.397641 0.381842 0.225402 O\n0.882433 0.891950 0.291344 O\n0.838318 0.878215 0.800012 O\n0.257429 0.387012 0.639114 O\n0.275085 0.114831 0.175321 O\n0.697799 0.611712 0.330517 O\n0.422122 0.781427 0.724046 O\n0.841882 0.242339 0.765645 O\n0.601862 0.195148 0.303072 O\n0.151250 0.721477 0.222166 O\n0.397016 0.919783 0.956560 F\n0.753166 0.336792 0.536135 F\n0.849551 0.162158 0.064076 F\n0.156738 0.628796 0.462421 F\n0.153702 0.676606 0.954293 F\n0.664078 0.081363 0.566465 F\n0.946537 0.405252 0.131496 F\n0.282010 0.884912 0.430257 F\n0.521209 0.725940 0.022655 F\n0.025239 0.216721 0.456044 F\n0.270002 0.381107 0.883908 F\n0.891122 0.763547 0.524109 F\n",
"nsites": 37,
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"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O-S",
"density": 1.8540393926690422,
"density_atomic": 0.06613942684829534,
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"volume_molar": 9.105220663331488,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
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"spacegroup": 1
},
{
"id": "mp-1221515",
"created_at": "2022-09-04T14:44:21.579609Z",
"structure_string": "Mn1 Zn4 Se5\n1.0\n2.040971 6.768920 0.000000\n-2.040971 6.768920 0.000000\n0.000000 4.919659 8.707105\nMn Zn Se\n1 4 5\ndirect\n0.000472 0.000472 0.999261 Mn\n0.600629 0.600629 0.598309 Zn\n0.198963 0.198963 0.201302 Zn\n0.800603 0.800603 0.798820 Zn\n0.399592 0.399592 0.401859 Zn\n0.799590 0.799590 0.550728 Se\n0.396862 0.396862 0.155232 Se\n0.000698 0.000698 0.745985 Se\n0.599583 0.599583 0.349285 Se\n0.203009 0.203009 0.949218 Se\n",
"nsites": 10,
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"elements": [
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"Zn",
"Se"
],
"chemical_system": "Mn-Se-Zn",
"density": 4.910063632732822,
"density_atomic": 0.041566169801840955,
"volume": 240.58026148844493,
"volume_molar": 14.488081987610226,
"formula_full": "Mn1 Zn4 Se5",
"formula_reduced": "MnZn4Se5",
"formula_anonymous": "AB4C5",
"energy": -40.53949695,
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{
"id": "mp-22901",
"created_at": "2022-09-04T14:44:21.581831Z",
"structure_string": "K1 I1\n1.0\n4.346382 0.000000 0.000000\n0.000000 4.346382 0.000000\n0.000000 0.000000 4.346382\nK I\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 I\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "I-K",
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"volume": 82.10766096114887,
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"formula_full": "K1 I1",
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"energy": -5.8561481,
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"updated_at": "2021-11-28T01:36:39.125000Z",
"spacegroup": 221
},
{
"id": "mp-1281748",
"created_at": "2022-09-04T14:44:21.649283Z",
"structure_string": "Li4 Ni4 O8\n1.0\n-0.000188 4.034353 -0.000054\n2.072966 -2.017328 4.112461\n6.218961 2.016957 -4.113412\nLi Ni O\n4 4 8\ndirect\n0.250147 0.625542 0.125155 Li\n0.249984 0.125199 0.625141 Li\n0.499837 0.249432 0.249838 Li\n0.500004 0.749782 0.749853 Li\n0.999898 0.499569 0.499765 Ni\n0.750134 0.375432 0.875239 Ni\n0.999626 0.999300 0.000056 Ni\n0.750430 0.875766 0.374954 Ni\n0.770373 0.656586 0.115644 O\n0.770488 0.155893 0.614782 O\n0.230654 0.845773 0.384586 O\n0.230181 0.345086 0.884837 O\n0.519949 0.529865 0.490100 O\n0.519490 0.029204 0.990341 O\n0.979444 0.218420 0.259427 O\n0.979361 0.719151 0.760281 O\n",
"nsites": 16,
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"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.713605167722381,
"density_atomic": 0.11629648036486431,
"volume": 137.57940007988364,
"volume_molar": 5.178265705983842,
"formula_full": "Li4 Ni4 O8",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -93.95326656,
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"updated_at": "2021-11-28T01:36:21.107000Z",
"spacegroup": 74
},
{
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