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{
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"results": [
{
"id": "mp-757481",
"created_at": "2022-09-04T14:42:44.447644Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.163419 0.000000 0.000000\n0.000000 8.059752 0.000000\n0.000000 5.387978 13.261393\nLi Fe P O\n8 4 8 28\ndirect\n0.211854 0.969977 0.676825 Li\n0.288146 0.969977 0.176825 Li\n0.748516 0.425494 0.838345 Li\n0.248516 0.574506 0.661655 Li\n0.751484 0.425494 0.338345 Li\n0.251484 0.574506 0.161655 Li\n0.711854 0.030023 0.823175 Li\n0.788146 0.030023 0.323175 Li\n0.283478 0.720701 0.878564 Fe\n0.216522 0.720701 0.378564 Fe\n0.783478 0.279299 0.621436 Fe\n0.716522 0.279299 0.121436 Fe\n0.716461 0.814865 0.693279 P\n0.719516 0.705779 0.522454 P\n0.783539 0.814865 0.193279 P\n0.219516 0.294221 0.977546 P\n0.780484 0.705779 0.022454 P\n0.216461 0.185135 0.806721 P\n0.280484 0.294221 0.477546 P\n0.283539 0.185135 0.306721 P\n0.251615 0.996271 0.804961 O\n0.248385 0.996271 0.304961 O\n0.655702 0.793725 0.919034 O\n0.766564 0.851809 0.574940 O\n0.433449 0.751764 0.716341 O\n0.915940 0.680870 0.757464 O\n0.425630 0.679308 0.517542 O\n0.844298 0.793725 0.419034 O\n0.733436 0.851809 0.074940 O\n0.364782 0.462133 0.908382 O\n0.066551 0.751764 0.216341 O\n0.584060 0.680870 0.257464 O\n0.864782 0.537867 0.591618 O\n0.074370 0.679308 0.017542 O\n0.925630 0.320692 0.982458 O\n0.135218 0.462133 0.408382 O\n0.415940 0.319130 0.742536 O\n0.933449 0.248236 0.783659 O\n0.635218 0.537867 0.091618 O\n0.266564 0.148191 0.925060 O\n0.155702 0.206275 0.580966 O\n0.574370 0.320692 0.482458 O\n0.084060 0.319130 0.242536 O\n0.566551 0.248236 0.283659 O\n0.233436 0.148191 0.425060 O\n0.344298 0.206275 0.080966 O\n0.751615 0.003729 0.695039 O\n0.748385 0.003729 0.195039 O\n",
"nsites": 48,
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"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.932672297853048,
"density_atomic": 0.08697472107466128,
"volume": 551.8844947924075,
"volume_molar": 6.9240127310445105,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.95808807,
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"updated_at": "2021-11-28T01:35:51.194000Z",
"spacegroup": 14
},
{
"id": "mp-1007922",
"created_at": "2022-09-04T14:42:44.448563Z",
"structure_string": "Cu2 I2\n1.0\n3.693644 -3.735915 0.000000\n3.693644 3.735915 0.000000\n0.000000 0.000000 4.357385\nCu I\n2 2\ndirect\n0.581982 0.581982 0.750000 Cu\n0.418018 0.418018 0.250000 Cu\n0.225932 0.225932 0.750000 I\n0.774068 0.774068 0.250000 I\n",
"nsites": 4,
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"elements": [
"Cu",
"I"
],
"chemical_system": "Cu-I",
"density": 5.259605739147026,
"density_atomic": 0.033262281908984656,
"volume": 120.25633150922032,
"volume_molar": 18.105013890743702,
"formula_full": "Cu2 I2",
"formula_reduced": "CuI",
"formula_anonymous": "AB",
"energy": -12.40724234,
"energy_per_atom": -3.101810585,
"energy_above_hull": null,
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"band_gap": 1.3599,
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"total_magnetization": 6.83e-05,
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"updated_at": "2021-11-28T01:36:11.445000Z",
"spacegroup": 63
},
{
"id": "mp-20697",
"created_at": "2022-09-04T14:42:44.469311Z",
"structure_string": "Zr4 Ni4 Sb4\n1.0\n4.194038 0.000000 0.000000\n0.000000 6.777453 0.000000\n0.000000 0.000000 7.646726\nZr Ni Sb\n4 4 4\ndirect\n0.750000 0.998253 0.805076 Zr\n0.250000 0.001747 0.194924 Zr\n0.750000 0.498253 0.694924 Zr\n0.250000 0.501747 0.305076 Zr\n0.250000 0.678540 0.914274 Ni\n0.750000 0.321460 0.085726 Ni\n0.250000 0.178540 0.585726 Ni\n0.750000 0.821460 0.414274 Ni\n0.250000 0.790235 0.594008 Sb\n0.750000 0.209765 0.405992 Sb\n0.250000 0.290235 0.905992 Sb\n0.750000 0.709765 0.094008 Sb\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ni-Sb-Zr",
"density": 8.302104522993645,
"density_atomic": 0.05520861366346052,
"volume": 217.35738689526497,
"volume_molar": 10.907973159242207,
"formula_full": "Zr4 Ni4 Sb4",
"formula_reduced": "ZrNiSb",
"formula_anonymous": "ABC",
"energy": -82.2417373,
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"updated_at": "2021-11-28T01:35:57.619000Z",
"spacegroup": 62
},
{
"id": "mp-1215814",
"created_at": "2022-09-04T14:42:44.470843Z",
"structure_string": "Yb2 Cu6 S6\n1.0\n6.733029 -3.274832 0.000000\n6.733029 3.274832 0.000000\n5.140206 0.000000 5.443941\nYb Cu S\n2 6 6\ndirect\n0.666542 0.666542 0.666542 Yb\n0.333458 0.333458 0.333458 Yb\n0.877716 0.541042 0.215580 Cu\n0.541042 0.215580 0.877716 Cu\n0.215580 0.877716 0.541042 Cu\n0.784420 0.122284 0.458958 Cu\n0.458958 0.784420 0.122284 Cu\n0.122284 0.458958 0.784420 Cu\n0.086421 0.755809 0.418954 S\n0.418954 0.086421 0.755809 S\n0.755809 0.418954 0.086421 S\n0.244191 0.581046 0.913579 S\n0.581046 0.913579 0.244191 S\n0.913579 0.244191 0.581046 S\n",
"nsites": 14,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-S-Yb",
"density": 6.361713244262914,
"density_atomic": 0.0583156498673828,
"volume": 240.07277689330016,
"volume_molar": 10.326800393539491,
"formula_full": "Yb2 Cu6 S6",
"formula_reduced": "Yb(CuS)3",
"formula_anonymous": "AB3C3",
"energy": -66.1801495,
"energy_per_atom": -4.727153535714286,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.736000Z",
"spacegroup": 148
},
{
"id": "mp-768551",
"created_at": "2022-09-04T14:42:44.474525Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n8.336221 0.000000 0.000000\n4.130782 7.324497 0.000000\n4.071092 2.389115 7.954685\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.070319 0.318577 0.865805 Li\n0.295640 0.743790 0.913752 Li\n0.458240 0.732028 0.599103 Li\n0.541760 0.267972 0.400897 Li\n0.704360 0.256210 0.086248 Li\n0.929681 0.681423 0.134195 Li\n0.864015 0.855842 0.434268 Mn\n0.135985 0.144158 0.565732 Mn\n0.346346 0.334344 0.962975 V\n0.653654 0.665656 0.037025 V\n0.733281 0.467029 0.753947 P\n0.051877 0.730307 0.759143 P\n0.457654 0.043168 0.757918 P\n0.542346 0.956832 0.242082 P\n0.948123 0.269693 0.240857 P\n0.266719 0.532971 0.246053 P\n0.780893 0.483653 0.896990 O\n0.868630 0.269073 0.740297 O\n0.513918 0.488802 0.824272 O\n0.171961 0.510138 0.821017 O\n0.860222 0.771205 0.906087 O\n0.493278 0.834916 0.881195 O\n0.737665 0.634151 0.594689 O\n0.168455 0.837278 0.745091 O\n0.018894 0.775033 0.596691 O\n0.475923 0.165314 0.835155 O\n0.249792 0.126345 0.753542 O\n0.601378 0.044431 0.584626 O\n0.398622 0.955569 0.415374 O\n0.750208 0.873655 0.246458 O\n0.524077 0.834686 0.164845 O\n0.981106 0.224967 0.403309 O\n0.831545 0.162722 0.254909 O\n0.262335 0.365849 0.405311 O\n0.506722 0.165084 0.118805 O\n0.139778 0.228795 0.093913 O\n0.828039 0.489862 0.178983 O\n0.486082 0.511198 0.175728 O\n0.131370 0.730927 0.259703 O\n0.219107 0.516347 0.103010 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density": 2.8145048100844474,
"density_atomic": 0.08235500154940506,
"volume": 485.702134022836,
"volume_molar": 7.312416546294759,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.17263574,
"energy_per_atom": -7.604315893499999,
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"updated_at": "2021-11-28T01:35:59.666000Z",
"spacegroup": 2
},
{
"id": "mp-1187741",
"created_at": "2022-09-04T14:42:44.475556Z",
"structure_string": "V2 Au6\n1.0\n2.926800 -5.069366 0.000000\n2.926800 5.069366 0.000000\n0.000000 0.000000 4.699823\nV Au\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.169363 0.338726 0.250000 Au\n0.661274 0.830637 0.250000 Au\n0.169363 0.830637 0.250000 Au\n0.830637 0.661274 0.750000 Au\n0.338726 0.169363 0.750000 Au\n0.830637 0.169363 0.750000 Au\n",
"nsites": 8,
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"elements": [
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"Au"
],
"chemical_system": "Au-V",
"density": 15.284403594992495,
"density_atomic": 0.057362991911177524,
"volume": 139.46273953749528,
"volume_molar": 10.498303103375173,
"formula_full": "V2 Au6",
"formula_reduced": "VAu3",
"formula_anonymous": "AB3",
"energy": -37.33751095,
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"updated_at": "2021-11-28T01:35:49.438000Z",
"spacegroup": 194
},
{
"id": "mp-1209443",
"created_at": "2022-09-04T14:42:44.476873Z",
"structure_string": "Rb12 Tm4 Cl24\n1.0\n3.988097 13.022844 0.000000\n-3.988097 13.022844 0.000000\n0.000000 2.159182 12.736798\nRb Tm Cl\n12 4 24\ndirect\n0.302519 0.796775 0.566802 Rb\n0.697481 0.203225 0.433198 Rb\n0.203225 0.697481 0.933198 Rb\n0.796775 0.302519 0.066802 Rb\n0.466297 0.841470 0.855765 Rb\n0.533703 0.158530 0.144235 Rb\n0.158530 0.533703 0.644235 Rb\n0.841470 0.466297 0.355765 Rb\n0.650842 0.025338 0.799747 Rb\n0.349158 0.974662 0.200253 Rb\n0.974662 0.349158 0.700253 Rb\n0.025338 0.650842 0.299747 Rb\n0.783784 0.216216 0.750000 Tm\n0.216216 0.783784 0.250000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.621815 0.725272 0.580603 Cl\n0.378185 0.274728 0.419397 Cl\n0.274728 0.378185 0.919397 Cl\n0.725272 0.621815 0.080603 Cl\n0.498246 0.385261 0.680075 Cl\n0.501754 0.614739 0.319925 Cl\n0.614739 0.501754 0.819925 Cl\n0.385261 0.498246 0.180075 Cl\n0.780838 0.863548 0.534506 Cl\n0.219162 0.136452 0.465494 Cl\n0.136452 0.219162 0.965494 Cl\n0.863548 0.780838 0.034506 Cl\n0.916619 0.966684 0.195860 Cl\n0.083381 0.033316 0.804140 Cl\n0.033316 0.083381 0.304140 Cl\n0.966684 0.916619 0.695860 Cl\n0.717998 0.167102 0.933002 Cl\n0.282002 0.832898 0.066998 Cl\n0.832898 0.282002 0.566998 Cl\n0.167102 0.717998 0.433002 Cl\n0.361515 0.139242 0.684398 Cl\n0.638485 0.860758 0.315602 Cl\n0.860758 0.638485 0.815602 Cl\n0.139242 0.361515 0.184398 Cl\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.203360473098289,
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"volume": 1323.0059819568537,
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"formula_full": "Rb12 Tm4 Cl24",
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"spacegroup": 15
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{
"id": "mp-1094784",
"created_at": "2022-09-04T14:42:44.480105Z",
"structure_string": "Ca1 Zn3\n1.0\n-2.482988 2.482988 3.116728\n2.482988 -2.482988 3.116728\n2.482988 2.482988 -3.116728\nCa Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n",
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"elements": [
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],
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"density": 5.1052130792763055,
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"volume": 76.86137249114334,
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"formula_full": "Ca1 Zn3",
"formula_reduced": "CaZn3",
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"energy": -6.35556199,
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"spacegroup": 139
},
{
"id": "mp-23360",
"created_at": "2022-09-04T14:42:44.488146Z",
"structure_string": "Zn2 I4 O12\n1.0\n5.339090 0.000000 0.000000\n0.000000 5.551752 0.000000\n0.000000 0.070371 9.468977\nZn I O\n2 4 12\ndirect\n0.920192 0.232418 0.253969 Zn\n0.420192 0.767582 0.746031 Zn\n0.490035 0.263521 0.933987 I\n0.990035 0.736479 0.066013 I\n0.015523 0.270884 0.600237 I\n0.515523 0.729116 0.399763 I\n0.697682 0.446930 0.400725 O\n0.197682 0.553070 0.599275 O\n0.629923 0.856346 0.566710 O\n0.129923 0.143654 0.433290 O\n0.702500 0.907310 0.272346 O\n0.202500 0.092690 0.727654 O\n0.198985 0.651151 0.919221 O\n0.698985 0.348849 0.080779 O\n0.135145 0.535665 0.199096 O\n0.635145 0.464335 0.800904 O\n0.147016 0.018040 0.119540 O\n0.647016 0.981960 0.880460 O\n",
"nsites": 18,
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"elements": [
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"density": 4.913048779772887,
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"volume": 280.67282190282145,
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"formula_full": "Zn2 I4 O12",
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},
{
"id": "mp-766513",
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"structure_string": "Li12 Mn1 Ni3 P4 C4 O28\n1.0\n6.461791 0.000000 0.000000\n0.000000 8.373877 0.000000\n0.000000 0.826726 9.945979\nLi Mn Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900834 0.617458 Li\n0.000000 0.907597 0.118606 Li\n0.228698 0.723296 0.876318 Li\n0.771302 0.723296 0.876318 Li\n0.228745 0.725110 0.377229 Li\n0.771255 0.725110 0.377229 Li\n0.728315 0.276929 0.625670 Li\n0.271685 0.276929 0.625670 Li\n0.727681 0.275533 0.121138 Li\n0.272319 0.275533 0.121138 Li\n0.500000 0.097108 0.882553 Li\n0.500000 0.097570 0.383433 Li\n0.000000 0.340714 0.388757 Mn\n0.500000 0.667430 0.604423 Ni\n0.500000 0.668076 0.102835 Ni\n0.000000 0.333097 0.897124 Ni\n0.000000 0.585222 0.643178 P\n0.000000 0.590131 0.135436 P\n0.500000 0.415485 0.861012 P\n0.500000 0.414871 0.361809 P\n0.500000 0.960187 0.648602 C\n0.500000 0.960517 0.148359 C\n0.000000 0.040148 0.851011 C\n0.000000 0.030990 0.351000 C\n0.500000 0.923470 0.524984 O\n0.000000 0.893002 0.820370 O\n0.500000 0.924460 0.024680 O\n0.500000 0.843186 0.742997 O\n0.000000 0.882961 0.321359 O\n0.500000 0.842939 0.242409 O\n0.186717 0.689598 0.590595 O\n0.813283 0.689598 0.590595 O\n0.187485 0.692494 0.082699 O\n0.812515 0.692494 0.082699 O\n0.500000 0.582231 0.915730 O\n0.000000 0.564229 0.800373 O\n0.500000 0.581656 0.416788 O\n0.000000 0.573712 0.292034 O\n0.500000 0.438812 0.704191 O\n0.000000 0.417457 0.590602 O\n0.500000 0.438924 0.204888 O\n0.000000 0.418577 0.087796 O\n0.313302 0.309809 0.911932 O\n0.686698 0.309809 0.911932 O\n0.684546 0.308462 0.413062 O\n0.315454 0.308462 0.413062 O\n0.000000 0.157349 0.756824 O\n0.500000 0.107505 0.679535 O\n0.000000 0.144347 0.253386 O\n0.000000 0.077370 0.974542 O\n0.500000 0.107715 0.179640 O\n0.000000 0.067659 0.473994 O\n",
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"volume_molar": 6.232676432716653,
"formula_full": "Li12 Mn1 Ni3 P4 C4 O28",
"formula_reduced": "Li12MnNi3P4(CO7)4",
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{
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"formula_full": "Fe1 Cu2 Sn1 S4",
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{
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"structure_string": "Ho1 In5 Rh1\n1.0\n4.656753 0.000000 0.000000\n0.000000 4.656753 0.000000\n0.000000 0.000000 7.550904\nHo In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.699250 In\n0.000000 0.500000 0.300750 In\n0.500000 0.000000 0.300750 In\n0.000000 0.500000 0.699250 In\n0.000000 0.000000 0.500000 Rh\n",
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}