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{
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"results": [
{
"id": "mp-971911",
"created_at": "2022-09-04T14:46:27.706527Z",
"structure_string": "Zn2 N2\n1.0\n1.610601 -2.789643 0.000000\n1.610601 2.789643 0.000000\n0.000000 0.000000 5.401007\nZn N\n2 2\ndirect\n0.666667 0.333333 0.870610 Zn\n0.333333 0.666667 0.370610 Zn\n0.666667 0.333333 0.504388 N\n0.333333 0.666667 0.004388 N\n",
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{
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"structure_string": "Ga40 Mo8 S1\n1.0\n2.671955 9.260567 0.000000\n-2.671955 9.260567 0.000000\n0.000000 0.064572 18.489501\nGa Mo S\n40 8 1\ndirect\n0.394562 0.394562 0.531694 Ga\n0.878759 0.878759 0.037502 Ga\n0.121241 0.121241 0.962498 Ga\n0.605438 0.605438 0.468306 Ga\n0.532197 0.532197 0.605011 Ga\n0.037997 0.037997 0.121693 Ga\n0.962003 0.962003 0.878307 Ga\n0.467803 0.467803 0.394989 Ga\n0.367564 0.367564 0.923377 Ga\n0.869258 0.869258 0.425516 Ga\n0.130742 0.130742 0.574484 Ga\n0.632436 0.632436 0.076623 Ga\n0.924613 0.924613 0.629331 Ga\n0.424051 0.424051 0.132607 Ga\n0.575949 0.575949 0.867393 Ga\n0.075387 0.075387 0.370669 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.748512 0.253553 0.748167 Ga\n0.251488 0.746447 0.251833 Ga\n0.253553 0.748512 0.748167 Ga\n0.746447 0.251488 0.251833 Ga\n0.897956 0.400459 0.713286 Ga\n0.402809 0.897386 0.216131 Ga\n0.102614 0.597191 0.783869 Ga\n0.599541 0.102044 0.286714 Ga\n0.464886 0.963744 0.849283 Ga\n0.965793 0.463866 0.351429 Ga\n0.536134 0.034207 0.648571 Ga\n0.036256 0.535114 0.150717 Ga\n0.597191 0.102614 0.783869 Ga\n0.102044 0.599541 0.286714 Ga\n0.400459 0.897956 0.713286 Ga\n0.897386 0.402809 0.216131 Ga\n0.034207 0.536134 0.648571 Ga\n0.535114 0.036256 0.150717 Ga\n0.963744 0.464886 0.849283 Ga\n0.463866 0.965793 0.351429 Ga\n0.095180 0.095180 0.821555 Mo\n0.592962 0.592962 0.326598 Mo\n0.407038 0.407038 0.673402 Mo\n0.904820 0.904820 0.178445 Mo\n0.822126 0.822126 0.904065 Mo\n0.325613 0.325613 0.406881 Mo\n0.674387 0.674387 0.593119 Mo\n0.177874 0.177874 0.095935 Mo\n0.000000 0.000000 0.000000 S\n",
"nsites": 49,
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"elements": [
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],
"chemical_system": "Ga-Mo-S",
"density": 6.512395224897635,
"density_atomic": 0.05355181270164838,
"volume": 915.0017063473134,
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"formula_full": "Ga40 Mo8 S1",
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"updated_at": "2021-11-28T01:37:35.466000Z",
"spacegroup": 12
},
{
"id": "mp-1189562",
"created_at": "2022-09-04T14:46:27.684717Z",
"structure_string": "Lu12 Ir4\n1.0\n0.000000 0.000000 6.235124\n7.161365 0.000000 0.000000\n0.000000 9.030864 0.000000\nLu Ir\n12 4\ndirect\n0.328974 0.676705 0.062208 Lu\n0.171026 0.176705 0.437792 Lu\n0.671026 0.323295 0.562208 Lu\n0.828974 0.823295 0.937792 Lu\n0.671026 0.323295 0.937792 Lu\n0.828974 0.823295 0.562208 Lu\n0.328974 0.676705 0.437792 Lu\n0.171026 0.176705 0.062208 Lu\n0.867671 0.534986 0.250000 Lu\n0.632329 0.034986 0.250000 Lu\n0.132329 0.465014 0.750000 Lu\n0.367671 0.965014 0.750000 Lu\n0.045456 0.882493 0.250000 Ir\n0.454544 0.382493 0.250000 Ir\n0.954544 0.117507 0.750000 Ir\n0.545456 0.617507 0.750000 Ir\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ir-Lu",
"density": 11.812165034174727,
"density_atomic": 0.03967800029603663,
"volume": 403.24612834881736,
"volume_molar": 15.17753091151003,
"formula_full": "Lu12 Ir4",
"formula_reduced": "Lu3Ir",
"formula_anonymous": "AB3",
"energy": -100.11218184,
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"spacegroup": 62
},
{
"id": "mp-32654",
"created_at": "2022-09-04T14:46:27.818186Z",
"structure_string": "Sc4 Te6\n1.0\n6.226681 3.614664 0.000000\n-6.226681 3.614664 0.000000\n0.000000 2.364977 6.717012\nSc Te\n4 6\ndirect\n0.915023 0.084977 0.750000 Sc\n0.084977 0.915023 0.250000 Sc\n0.750725 0.249275 0.250000 Sc\n0.249275 0.750725 0.750000 Sc\n0.164237 0.331857 0.999704 Te\n0.835763 0.668143 0.000296 Te\n0.668143 0.835763 0.500296 Te\n0.500000 0.000000 0.000000 Te\n0.331857 0.164237 0.499704 Te\n0.000000 0.500000 0.500000 Te\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Sc-Te",
"density": 5.1921219943173895,
"density_atomic": 0.0330726754823851,
"volume": 302.3644097172035,
"volume_molar": 18.20881036131311,
"formula_full": "Sc4 Te6",
"formula_reduced": "Sc2Te3",
"formula_anonymous": "A2B3",
"energy": -58.62762182,
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"updated_at": "2021-11-28T01:37:39.442000Z",
"spacegroup": 15
},
{
"id": "mp-1215435",
"created_at": "2022-09-04T14:46:27.667894Z",
"structure_string": "Zr2 B1 N1\n1.0\n5.621514 -1.675666 0.000000\n5.621514 1.675666 0.000000\n5.122030 0.000000 2.859035\nZr B N\n2 1 1\ndirect\n0.252383 0.252383 0.252383 Zr\n0.747617 0.747617 0.747617 Zr\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"elements": [
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"B",
"N"
],
"chemical_system": "B-N-Zr",
"density": 6.389785993176241,
"density_atomic": 0.07426253488248495,
"volume": 53.862960728848115,
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"formula_full": "Zr2 B1 N1",
"formula_reduced": "Zr2BN",
"formula_anonymous": "ABC2",
"energy": -36.90838049,
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"updated_at": "2021-11-28T01:37:36.483000Z",
"spacegroup": 166
},
{
"id": "mp-865365",
"created_at": "2022-09-04T14:46:27.677471Z",
"structure_string": "Tm2 Ni1 Ir1\n1.0\n0.000000 3.354262 3.354262\n3.354262 0.000000 3.354262\n3.354262 3.354262 0.000000\nTm Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 12.953297322187494,
"density_atomic": 0.05299550673871154,
"volume": 75.47809703417981,
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"formula_full": "Tm2 Ni1 Ir1",
"formula_reduced": "Tm2NiIr",
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"spacegroup": 225
},
{
"id": "mp-5934",
"created_at": "2022-09-04T14:46:27.687844Z",
"structure_string": "Yb1 Cu2 Si2\n1.0\n-2.018301 2.018301 4.901601\n2.018301 -2.018301 4.901601\n2.018301 2.018301 -4.901601\nYb Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.619240 0.619240 0.000000 Si\n0.380760 0.380760 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Cu",
"Si"
],
"chemical_system": "Cu-Si-Yb",
"density": 7.407962214306501,
"density_atomic": 0.06260372662415403,
"volume": 79.86744990466556,
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"formula_full": "Yb1 Cu2 Si2",
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"energy": -22.783920550000005,
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"updated_at": "2021-11-28T01:37:38.511000Z",
"spacegroup": 139
},
{
"id": "mp-631343",
"created_at": "2022-09-04T14:46:27.865199Z",
"structure_string": "La1 Re2 W1\n1.0\n0.000000 3.302721 3.302721\n3.302721 0.000000 3.302721\n3.302721 3.302721 0.000000\nLa Re W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 W\n",
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"volume": 72.05193677634351,
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"energy": -40.30835428,
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"spacegroup": 216
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{
"id": "mp-849317",
"created_at": "2022-09-04T14:46:27.727140Z",
"structure_string": "Li8 V8 P12 O48\n1.0\n8.689558 0.000000 0.000000\n0.000000 8.570197 0.000000\n0.000000 8.559225 12.227261\nLi V P O\n8 8 12 48\ndirect\n0.921316 0.382590 0.697540 Li\n0.222701 0.027555 0.181359 Li\n0.722701 0.972445 0.318641 Li\n0.421316 0.617410 0.802460 Li\n0.578684 0.382590 0.197540 Li\n0.277299 0.027555 0.681359 Li\n0.777299 0.972445 0.818641 Li\n0.078684 0.617410 0.302460 Li\n0.967746 0.367031 0.887340 V\n0.467746 0.632969 0.612660 V\n0.038773 0.867250 0.387454 V\n0.538773 0.132750 0.112546 V\n0.461227 0.867250 0.887454 V\n0.961227 0.132750 0.612546 V\n0.532254 0.367031 0.387340 V\n0.032254 0.632969 0.112660 V\n0.748569 0.540440 0.494701 P\n0.616257 0.256273 0.850497 P\n0.896442 0.959653 0.144158 P\n0.116257 0.743727 0.649503 P\n0.396442 0.040347 0.355842 P\n0.248569 0.459560 0.005299 P\n0.751431 0.540440 0.994701 P\n0.603558 0.959653 0.644158 P\n0.883743 0.256273 0.350497 P\n0.103558 0.040347 0.855842 P\n0.383743 0.743727 0.149503 P\n0.251431 0.459560 0.505299 P\n0.132826 0.617435 0.431049 O\n0.102849 0.212005 0.865567 O\n0.325855 0.493234 0.587612 O\n0.407614 0.900357 0.170095 O\n0.631683 0.532680 0.574448 O\n0.581014 0.183427 0.968020 O\n0.790476 0.311835 0.823552 O\n0.018984 0.909246 0.233751 O\n0.737832 0.982410 0.181122 O\n0.825532 0.736699 0.427359 O\n0.945960 0.143465 0.036512 O\n0.510464 0.430848 0.772860 O\n0.010464 0.569152 0.727140 O\n0.445960 0.856535 0.463488 O\n0.325532 0.263301 0.072641 O\n0.237832 0.017590 0.318878 O\n0.290476 0.688165 0.676448 O\n0.081014 0.816573 0.531980 O\n0.518984 0.090754 0.266249 O\n0.131683 0.467320 0.925552 O\n0.825855 0.506766 0.912388 O\n0.602849 0.787995 0.634433 O\n0.907614 0.099643 0.329905 O\n0.632826 0.382565 0.068951 O\n0.367174 0.617435 0.931049 O\n0.092386 0.900357 0.670095 O\n0.397151 0.212005 0.365567 O\n0.174145 0.493234 0.087612 O\n0.868317 0.532680 0.074448 O\n0.481016 0.909246 0.733751 O\n0.918986 0.183427 0.468020 O\n0.709524 0.311835 0.323552 O\n0.762168 0.982410 0.681122 O\n0.674468 0.736699 0.927359 O\n0.554040 0.143465 0.536512 O\n0.989536 0.430848 0.272860 O\n0.489536 0.569152 0.227140 O\n0.054040 0.856535 0.963488 O\n0.174468 0.263301 0.572641 O\n0.262168 0.017590 0.818878 O\n0.981016 0.090754 0.766249 O\n0.209524 0.688165 0.176448 O\n0.418986 0.816573 0.031980 O\n0.368317 0.467320 0.425552 O\n0.592386 0.099643 0.829905 O\n0.674145 0.506766 0.412388 O\n0.897151 0.787995 0.134433 O\n0.867174 0.382565 0.568951 O\n",
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"density": 2.92272590738529,
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"volume": 910.5790916505149,
"volume_molar": 7.215309819779397,
"formula_full": "Li8 V8 P12 O48",
"formula_reduced": "Li2V2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -595.30654843,
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{
"id": "mp-1246889",
"created_at": "2022-09-04T14:46:27.727548Z",
"structure_string": "La1 Mg2 Mo3 S8\n1.0\n6.594260 0.008891 3.821914\n2.206425 6.214370 3.821984\n0.012577 0.008982 7.622052\nLa Mg Mo S\n1 2 3 8\ndirect\n0.499995 0.500016 0.499966 La\n0.876240 0.876230 0.876245 Mg\n0.123802 0.123797 0.123792 Mg\n0.500000 0.499993 0.999996 Mo\n0.999994 0.499996 0.500008 Mo\n0.500000 0.999994 0.500006 Mo\n0.738239 0.738250 0.738254 S\n0.239221 0.239238 0.728375 S\n0.239226 0.728368 0.239229 S\n0.728380 0.239230 0.239217 S\n0.760742 0.271642 0.760740 S\n0.271632 0.760745 0.760767 S\n0.261753 0.261734 0.261771 S\n0.760781 0.760760 0.271634 S\n",
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"volume": 311.7469340304533,
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"formula_full": "La1 Mg2 Mo3 S8",
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"energy": -90.05610847,
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{
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"created_at": "2022-09-04T14:46:27.766089Z",
"structure_string": "Sb4 Pt6\n1.0\n-2.702815 3.293050 5.548446\n2.702815 -3.293050 5.548446\n2.702815 3.293050 -5.548446\nSb Pt\n4 6\ndirect\n0.604792 0.344738 0.260055 Sb\n0.395208 0.655262 0.739945 Sb\n0.915317 0.155262 0.760055 Sb\n0.084683 0.844738 0.239945 Sb\n0.520379 0.890865 0.629514 Pt\n0.479621 0.109135 0.370486 Pt\n0.261351 0.390865 0.870486 Pt\n0.738649 0.609135 0.129514 Pt\n0.000000 0.750000 0.750000 Pt\n0.000000 0.250000 0.250000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb",
"density": 13.933754770961892,
"density_atomic": 0.05062371350326262,
"volume": 197.5358840349694,
"volume_molar": 11.895888988096225,
"formula_full": "Sb4 Pt6",
"formula_reduced": "Sb2Pt3",
"formula_anonymous": "A2B3",
"energy": -56.54874656,
"energy_per_atom": -5.654874656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.54874656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.586000Z",
"spacegroup": 72
},
{
"id": "mp-11352",
"created_at": "2022-09-04T14:46:27.766436Z",
"structure_string": "Pr1 Al5 Ni2\n1.0\n-1.998619 3.525974 4.820576\n1.998619 -3.525974 4.820576\n1.998619 3.525974 -4.820576\nPr Al Ni\n1 5 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 Al\n0.151488 0.341370 0.810119 Al\n0.848512 0.658630 0.189881 Al\n0.468749 0.658630 0.810119 Al\n0.531251 0.341370 0.189881 Al\n0.737614 0.237614 0.500000 Ni\n0.262386 0.762386 0.500000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Pr",
"density": 4.805039152405682,
"density_atomic": 0.058873783184031095,
"volume": 135.883912453751,
"volume_molar": 10.22890059770007,
"formula_full": "Pr1 Al5 Ni2",
"formula_reduced": "PrAl5Ni2",
"formula_anonymous": "AB2C5",
"energy": -39.79532914,
"energy_per_atom": -4.9744161425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.79532914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.571000Z",
"spacegroup": 71
}
]
}