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{
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"results": [
{
"id": "mp-1100347",
"created_at": "2022-09-04T14:40:11.851630Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.972950 0.000000 -0.802716\n0.000000 8.657485 0.000000\n-0.409010 0.000000 11.796011\nCa Sn S\n8 4 16\ndirect\n0.711896 0.132144 0.936727 Ca\n0.211896 0.367856 0.436727 Ca\n0.288104 0.867856 0.063273 Ca\n0.788104 0.632144 0.563273 Ca\n0.710711 0.504117 0.189480 Ca\n0.210711 0.995883 0.689481 Ca\n0.289289 0.495883 0.810519 Ca\n0.789289 0.004117 0.310520 Ca\n0.786462 0.718910 0.918135 Sn\n0.286462 0.781090 0.418135 Sn\n0.213538 0.281090 0.081865 Sn\n0.713538 0.218910 0.581865 Sn\n0.714793 0.457973 0.954175 S\n0.214793 0.042027 0.454175 S\n0.285207 0.542027 0.045825 S\n0.785207 0.957973 0.545825 S\n0.484936 0.857561 0.870451 S\n0.984936 0.642439 0.370451 S\n0.515064 0.142439 0.129549 S\n0.015064 0.357561 0.629549 S\n0.002441 0.734445 0.778051 S\n0.502441 0.765555 0.278051 S\n0.997559 0.265555 0.221949 S\n0.497559 0.234445 0.721949 S\n0.897736 0.853154 0.095898 S\n0.397736 0.646846 0.595898 S\n0.102264 0.146846 0.904102 S\n0.602264 0.353154 0.404102 S\n",
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],
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"density": 3.063498497267293,
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"volume": 709.2616538707528,
"volume_molar": 15.2545482688574,
"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -141.83472785,
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"updated_at": "2021-11-28T01:34:57.355000Z",
"spacegroup": 14
},
{
"id": "mp-644883",
"created_at": "2022-09-04T14:40:11.869422Z",
"structure_string": "Cu4 Ag12 S8\n1.0\n-4.383874 4.383874 5.886409\n4.383874 -4.383874 5.886409\n4.383874 4.383874 -5.886409\nCu Ag S\n4 12 8\ndirect\n0.344845 0.344845 0.000000 Cu\n0.655155 0.655155 0.000000 Cu\n0.094845 0.594845 0.500000 Cu\n0.405155 0.905155 0.500000 Cu\n0.424166 0.550828 0.435372 Ag\n0.115456 0.988795 0.564628 Ag\n0.449172 0.884544 0.873338 Ag\n0.325834 0.699172 0.064628 Ag\n0.300828 0.365456 0.626662 Ag\n0.011205 0.575834 0.126662 Ag\n0.875000 0.125000 0.250000 Ag\n0.634544 0.261205 0.935372 Ag\n0.738795 0.674166 0.373338 Ag\n0.875000 0.125000 0.750000 Ag\n0.875000 0.625000 0.750000 Ag\n0.375000 0.125000 0.250000 Ag\n0.659239 0.897709 0.736848 S\n0.077609 0.340761 0.238470 S\n0.672391 0.909239 0.261530 S\n0.647709 0.410861 0.738470 S\n0.102291 0.839139 0.761530 S\n0.589139 0.327609 0.236848 S\n0.160861 0.922391 0.263152 S\n0.090761 0.352291 0.763152 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"S"
],
"chemical_system": "Ag-Cu-S",
"density": 6.624135392223518,
"density_atomic": 0.05303770083498402,
"volume": 452.50830300263397,
"volume_molar": 11.354452898960803,
"formula_full": "Cu4 Ag12 S8",
"formula_reduced": "CuAg3S2",
"formula_anonymous": "AB2C3",
"energy": -88.84034559,
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"energy_uncorrected": -84.81634559,
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"total_magnetization": 6.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.795000Z",
"spacegroup": 88
},
{
"id": "mp-540038",
"created_at": "2022-09-04T14:40:05.307257Z",
"structure_string": "Li4 Mo4 P8 O32\n1.0\n12.995572 0.000000 0.000000\n0.000000 4.967154 0.000000\n0.000000 3.306180 10.395921\nLi Mo P O\n4 4 8 32\ndirect\n0.651602 0.861244 0.969665 Li\n0.151602 0.138756 0.530335 Li\n0.348398 0.138756 0.030335 Li\n0.848398 0.861244 0.469665 Li\n0.925021 0.901779 0.786064 Mo\n0.574979 0.901779 0.286064 Mo\n0.074979 0.098221 0.213936 Mo\n0.425021 0.098221 0.713936 Mo\n0.752672 0.418740 0.790852 P\n0.747328 0.418740 0.290852 P\n0.247328 0.581260 0.209148 P\n0.252672 0.581260 0.709148 P\n0.414996 0.304217 0.380991 P\n0.914996 0.695783 0.119009 P\n0.585004 0.695783 0.619009 P\n0.085004 0.304217 0.880991 P\n0.441644 0.133747 0.287918 O\n0.923247 0.887533 0.628825 O\n0.487120 0.553274 0.363089 O\n0.799563 0.577339 0.150589 O\n0.576753 0.887533 0.128825 O\n0.824445 0.240284 0.380462 O\n0.324445 0.759716 0.119538 O\n0.209943 0.330425 0.163613 O\n0.512880 0.446726 0.636911 O\n0.790057 0.669575 0.836387 O\n0.655450 0.271222 0.249259 O\n0.844550 0.271222 0.749259 O\n0.423247 0.112467 0.871175 O\n0.175555 0.759716 0.619538 O\n0.299563 0.422661 0.349411 O\n0.058356 0.133747 0.787918 O\n0.200437 0.422661 0.849411 O\n0.344550 0.728778 0.750741 O\n0.906827 0.884899 0.980672 O\n0.290057 0.330425 0.663613 O\n0.675555 0.240284 0.880462 O\n0.076753 0.112467 0.371175 O\n0.155450 0.728778 0.250741 O\n0.941644 0.866253 0.212082 O\n0.593173 0.884899 0.480672 O\n0.987120 0.446726 0.136911 O\n0.406827 0.115101 0.519328 O\n0.709943 0.669575 0.336387 O\n0.012880 0.553274 0.863089 O\n0.700437 0.577339 0.650589 O\n0.093173 0.115101 0.019328 O\n0.558356 0.866253 0.712082 O\n",
"nsites": 48,
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"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 2.89834015005132,
"density_atomic": 0.07152786169743694,
"volume": 671.0671738383588,
"volume_molar": 8.419293708895804,
"formula_full": "Li4 Mo4 P8 O32",
"formula_reduced": "LiMo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -371.21453242,
"energy_per_atom": -7.733636092083334,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.119000Z",
"spacegroup": 14
},
{
"id": "mp-1111425",
"created_at": "2022-09-04T14:40:05.402833Z",
"structure_string": "K3 Ir1 F6\n1.0\n0.000000 4.518242 4.518242\n4.518242 0.000000 4.518242\n4.518242 4.518242 0.000000\nK Ir F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ir\n0.775127 0.224873 0.224873 F\n0.224873 0.224873 0.775127 F\n0.224873 0.775127 0.775127 F\n0.224873 0.775127 0.224873 F\n0.775127 0.224873 0.775127 F\n0.775127 0.775127 0.224873 F\n",
"nsites": 10,
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"elements": [
"K",
"Ir",
"F"
],
"chemical_system": "F-Ir-K",
"density": 3.812118830115268,
"density_atomic": 0.054207769723907,
"volume": 184.47539994602926,
"volume_molar": 11.109368252322847,
"formula_full": "K3 Ir1 F6",
"formula_reduced": "K3IrF6",
"formula_anonymous": "AB3C6",
"energy": -48.78493729,
"energy_per_atom": -4.878493729000001,
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"updated_at": "2021-11-28T01:34:45.800000Z",
"spacegroup": 225
},
{
"id": "mp-1205059",
"created_at": "2022-09-04T14:40:05.724059Z",
"structure_string": "Mg2 Cd4 Cl12 O24\n1.0\n0.000000 11.243388 12.459347\n3.659888 0.000000 12.459347\n3.659888 11.243388 0.000000\nMg Cd Cl O\n2 4 12 24\ndirect\n0.163443 0.836557 0.836557 Mg\n0.413443 0.086557 0.086557 Mg\n0.488129 0.004060 0.489909 Cd\n0.017903 0.489909 0.004060 Cd\n0.760091 0.232097 0.761871 Cd\n0.245940 0.761871 0.232097 Cd\n0.250058 0.135250 0.844572 Cl\n0.770121 0.844572 0.135250 Cl\n0.405428 0.479879 0.999942 Cl\n0.114750 0.999942 0.479879 Cl\n0.732192 0.650892 0.354356 Cl\n0.262561 0.354356 0.650892 Cl\n0.895644 0.987439 0.517808 Cl\n0.599108 0.517808 0.987439 Cl\n0.306820 0.087506 0.421332 Cl\n0.184342 0.421332 0.087506 Cl\n0.828668 0.065658 0.943180 Cl\n0.162494 0.943180 0.065658 Cl\n0.662149 0.021373 0.504597 O\n0.811882 0.504597 0.021373 O\n0.745403 0.438118 0.587851 O\n0.228627 0.587851 0.438118 O\n0.925943 0.070943 0.935316 O\n0.067797 0.935316 0.070943 O\n0.314684 0.182203 0.324057 O\n0.179057 0.324057 0.182203 O\n0.436241 0.678765 0.592251 O\n0.292742 0.592251 0.678765 O\n0.657749 0.957258 0.813759 O\n0.571235 0.813759 0.957258 O\n0.753098 0.350383 0.341505 O\n0.555015 0.341505 0.350383 O\n0.908495 0.694985 0.496902 O\n0.899617 0.496902 0.694985 O\n0.591529 0.168091 0.573171 O\n0.667209 0.573171 0.168091 O\n0.676829 0.582791 0.658471 O\n0.081909 0.658471 0.582791 O\n0.579686 0.490846 0.526467 O\n0.403002 0.526467 0.490846 O\n0.723533 0.846998 0.670314 O\n0.759154 0.670314 0.846998 O\n",
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"elements": [
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"Cl",
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],
"chemical_system": "Cd-Cl-Mg-O",
"density": 2.1176727459639877,
"density_atomic": 0.040959912481134904,
"volume": 1025.3928159476447,
"volume_molar": 14.702523504594021,
"formula_full": "Mg2 Cd4 Cl12 O24",
"formula_reduced": "MgCd2(ClO2)6",
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"energy": -161.83893345,
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"updated_at": "2021-11-28T01:34:49.895000Z",
"spacegroup": 43
},
{
"id": "mp-1022067",
"created_at": "2022-09-04T14:40:05.797297Z",
"structure_string": "Mg12 Co2 Sn2\n1.0\n4.862157 0.000000 0.000000\n0.000000 6.188643 0.000000\n0.000000 0.000000 10.578261\nMg Co Sn\n12 2 2\ndirect\n0.000000 0.246035 0.082546 Mg\n0.000000 0.753965 0.082546 Mg\n0.000000 0.500000 0.833628 Mg\n0.500000 0.239171 0.912411 Mg\n0.500000 0.760829 0.912411 Mg\n0.500000 0.500000 0.668334 Mg\n0.000000 0.746035 0.582546 Mg\n0.000000 0.253965 0.582546 Mg\n0.000000 0.000000 0.333628 Mg\n0.500000 0.739171 0.412411 Mg\n0.500000 0.260829 0.412411 Mg\n0.500000 0.000000 0.168334 Mg\n0.000000 0.500000 0.334185 Co\n0.000000 0.000000 0.834185 Co\n0.500000 0.500000 0.173938 Sn\n0.500000 0.000000 0.673938 Sn\n",
"nsites": 16,
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"elements": [
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"Co",
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],
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"density": 3.375038289765285,
"density_atomic": 0.05026680657945729,
"volume": 318.3015013040191,
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"formula_full": "Mg12 Co2 Sn2",
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{
"id": "mp-1216818",
"created_at": "2022-09-04T14:40:05.929383Z",
"structure_string": "V4 Co20 As4 O40\n1.0\n3.079496 9.671855 0.000000\n-3.079496 9.671855 0.000000\n0.000000 7.158692 12.875424\nV Co As O\n4 20 4 40\ndirect\n0.400147 0.400147 0.526699 V\n0.599853 0.599853 0.473301 V\n0.508754 0.508754 0.125656 V\n0.491246 0.491246 0.874344 V\n0.112073 0.112073 0.463795 Co\n0.887927 0.887927 0.536205 Co\n0.705492 0.705492 0.205975 Co\n0.294508 0.294508 0.794025 Co\n0.308568 0.308568 0.298499 Co\n0.691432 0.691432 0.701501 Co\n0.293934 0.790862 0.308571 Co\n0.790862 0.293934 0.308571 Co\n0.706066 0.209138 0.691429 Co\n0.209138 0.706066 0.691429 Co\n0.093393 0.093393 0.102865 Co\n0.906607 0.906607 0.897135 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.607256 0.110807 0.098055 Co\n0.110807 0.607256 0.098055 Co\n0.392744 0.889193 0.901945 Co\n0.889193 0.392744 0.901945 Co\n0.201169 0.201169 0.202272 As\n0.798831 0.798831 0.797728 As\n0.893574 0.893574 0.276685 As\n0.106426 0.106426 0.723315 As\n0.106510 0.106510 0.331606 O\n0.893490 0.893490 0.668394 O\n0.601580 0.601580 0.348688 O\n0.398420 0.398420 0.651312 O\n0.324145 0.788472 0.055037 O\n0.788472 0.324145 0.055037 O\n0.675855 0.211528 0.944963 O\n0.211528 0.675855 0.944963 O\n0.992865 0.992865 0.254859 O\n0.007135 0.007135 0.745141 O\n0.211676 0.683780 0.456441 O\n0.683780 0.211676 0.456441 O\n0.788324 0.316220 0.543559 O\n0.316220 0.788324 0.543559 O\n0.215264 0.215264 0.447376 O\n0.784736 0.784736 0.552624 O\n0.464387 0.038814 0.235782 O\n0.038814 0.464387 0.235782 O\n0.535613 0.961186 0.764218 O\n0.961186 0.535613 0.764218 O\n0.083024 0.616493 0.343921 O\n0.616493 0.083024 0.343921 O\n0.916976 0.383507 0.656079 O\n0.383507 0.916976 0.656079 O\n0.804529 0.804529 0.051478 O\n0.195471 0.195471 0.948522 O\n0.409527 0.409527 0.145363 O\n0.590473 0.590473 0.854637 O\n0.897780 0.897780 0.156276 O\n0.102220 0.102220 0.843724 O\n0.511077 0.511077 0.242802 O\n0.488923 0.488923 0.757198 O\n0.288813 0.288813 0.062427 O\n0.711187 0.711187 0.937573 O\n0.693373 0.693373 0.455922 O\n0.306627 0.306627 0.544078 O\n0.371747 0.937388 0.158852 O\n0.937388 0.371747 0.158852 O\n0.628253 0.062612 0.841148 O\n0.062612 0.628253 0.841148 O\n",
"nsites": 68,
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"formula_full": "V4 Co20 As4 O40",
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"energy": -506.02074814,
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{
"id": "mp-775839",
"created_at": "2022-09-04T14:40:05.986003Z",
"structure_string": "Li8 V4 F16\n1.0\n5.415755 0.000000 0.000000\n0.000000 6.049255 0.000000\n0.000000 0.000000 9.840832\nLi V F\n8 4 16\ndirect\n0.202478 0.025008 0.783068 Li\n0.814216 0.859100 0.909072 Li\n0.314216 0.640900 0.409072 Li\n0.702478 0.474992 0.283068 Li\n0.202478 0.525008 0.716932 Li\n0.814216 0.359100 0.590928 Li\n0.314216 0.140900 0.090928 Li\n0.702478 0.974992 0.216932 Li\n0.670301 0.841150 0.609634 V\n0.170301 0.658850 0.109634 V\n0.670301 0.341150 0.890366 V\n0.170301 0.158850 0.390366 V\n0.829569 0.093984 0.490762 F\n0.049535 0.930852 0.236815 F\n0.200190 0.917702 0.967700 F\n0.489712 0.715648 0.231453 F\n0.989712 0.784352 0.731453 F\n0.700190 0.582298 0.467700 F\n0.549535 0.569148 0.736815 F\n0.329569 0.406016 0.990762 F\n0.829569 0.593984 0.009238 F\n0.049535 0.430852 0.263185 F\n0.200190 0.417702 0.532300 F\n0.489712 0.215648 0.268547 F\n0.989712 0.284352 0.768547 F\n0.700190 0.082298 0.032300 F\n0.549535 0.069148 0.763185 F\n0.329569 0.906016 0.509238 F\n",
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