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{
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"results": [
{
"id": "mp-731755",
"created_at": "2022-09-04T14:41:07.153238Z",
"structure_string": "Mo6 N2 O18\n1.0\n3.878981 7.770077 0.000000\n-3.878981 7.770077 0.000000\n0.000000 0.454550 6.437147\nMo N O\n6 2 18\ndirect\n0.876852 0.876852 0.645002 Mo\n0.123148 0.123148 0.354998 Mo\n0.197557 0.680463 0.270296 Mo\n0.680463 0.197557 0.270296 Mo\n0.802443 0.319537 0.729704 Mo\n0.319537 0.802443 0.729704 Mo\n0.683787 0.683787 0.172401 N\n0.316213 0.316213 0.827599 N\n0.250935 0.749065 0.000000 O\n0.749065 0.250935 0.000000 O\n0.154859 0.684502 0.578426 O\n0.684502 0.154859 0.578426 O\n0.845141 0.315498 0.421574 O\n0.315498 0.845141 0.421574 O\n0.093984 0.575214 0.212852 O\n0.575214 0.093984 0.212852 O\n0.906016 0.424786 0.787148 O\n0.424786 0.906016 0.787148 O\n0.961428 0.961428 0.297027 O\n0.038572 0.038572 0.702973 O\n0.779851 0.779851 0.534497 O\n0.220149 0.220149 0.465503 O\n0.853601 0.853601 0.908684 O\n0.146399 0.146399 0.091316 O\n0.460450 0.460450 0.298203 O\n0.539550 0.539550 0.701797 O\n",
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"formula_full": "Mo6 N2 O18",
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"spacegroup": 12
},
{
"id": "mp-1224080",
"created_at": "2022-09-04T14:41:07.159969Z",
"structure_string": "K4 Ca8 Mg8 V12 O48\n1.0\n-6.306355 6.306355 6.494313\n6.306355 -6.306355 6.494313\n6.306355 6.306355 -6.494313\nK Ca Mg V O\n4 8 8 12 48\ndirect\n0.250000 0.250000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.750000 0.750000 0.000000 K\n0.002276 0.875000 0.627276 Ca\n0.247724 0.375000 0.372724 Ca\n0.625000 0.497724 0.372724 Ca\n0.125000 0.252276 0.627276 Ca\n0.747724 0.375000 0.872724 Ca\n0.502276 0.875000 0.127276 Ca\n0.125000 0.752276 0.127276 Ca\n0.625000 0.997724 0.872724 Ca\n0.375000 0.625000 0.250000 Mg\n0.375000 0.125000 0.750000 Mg\n0.875000 0.125000 0.250000 Mg\n0.875000 0.625000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.375000 0.625000 0.750000 Mg\n0.375000 0.125000 0.250000 Mg\n0.500000 0.500000 0.000000 V\n0.750000 0.250000 0.500000 V\n0.251036 0.875000 0.876036 V\n0.998964 0.375000 0.123964 V\n0.625000 0.748964 0.623964 V\n0.125000 0.001036 0.376036 V\n0.250000 0.750000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.498964 0.375000 0.623964 V\n0.751036 0.875000 0.376036 V\n0.125000 0.501036 0.876036 V\n0.625000 0.248964 0.123964 V\n0.475087 0.517517 0.152537 O\n0.364980 0.322550 0.847463 O\n0.885020 0.232483 0.457570 O\n0.774913 0.427450 0.542430 O\n0.257830 0.012293 0.831467 O\n0.069174 0.737707 0.745537 O\n0.992170 0.323637 0.254463 O\n0.180826 0.426363 0.168533 O\n0.768251 0.706784 0.629200 O\n0.481749 0.610949 0.438533 O\n0.077584 0.139051 0.370800 O\n0.172416 0.043216 0.561467 O\n0.274913 0.732483 0.347463 O\n0.385020 0.927450 0.652537 O\n0.864980 0.017517 0.042430 O\n0.975087 0.822550 0.957570 O\n0.492170 0.237707 0.668533 O\n0.680826 0.512293 0.754463 O\n0.757830 0.926363 0.245537 O\n0.569174 0.823637 0.331467 O\n0.981749 0.543216 0.870800 O\n0.268251 0.639051 0.061467 O\n0.672416 0.110949 0.129200 O\n0.577584 0.206784 0.938533 O\n0.956784 0.518251 0.129200 O\n0.860949 0.231749 0.938533 O\n0.389051 0.827584 0.870800 O\n0.293216 0.922416 0.061467 O\n0.767517 0.225087 0.652537 O\n0.572550 0.114980 0.347463 O\n0.482483 0.635020 0.957570 O\n0.677450 0.524913 0.042430 O\n0.262293 0.007830 0.331467 O\n0.987707 0.819174 0.245537 O\n0.573637 0.742170 0.754463 O\n0.676363 0.930826 0.668533 O\n0.793216 0.731749 0.370800 O\n0.889051 0.018251 0.561467 O\n0.360949 0.422416 0.629200 O\n0.456784 0.327584 0.438533 O\n0.982483 0.024913 0.847463 O\n0.177450 0.135020 0.152537 O\n0.267517 0.614980 0.542430 O\n0.072550 0.725087 0.457570 O\n0.487707 0.242170 0.168533 O\n0.762293 0.430826 0.254463 O\n0.176363 0.507830 0.745537 O\n0.073637 0.319174 0.831467 O\n",
"nsites": 80,
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"elements": [
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"Ca",
"Mg",
"V",
"O"
],
"chemical_system": "Ca-K-Mg-O-V",
"density": 3.2961486038946806,
"density_atomic": 0.07743547209570596,
"volume": 1033.1182574973448,
"volume_molar": 7.776979460468669,
"formula_full": "K4 Ca8 Mg8 V12 O48",
"formula_reduced": "KCa2Mg2V3O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -606.30847813,
"energy_per_atom": -7.578855976625,
"energy_above_hull": null,
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"energy_uncorrected": -552.93247813,
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"updated_at": "2021-11-28T01:35:08.365000Z",
"spacegroup": 142
},
{
"id": "mp-1185042",
"created_at": "2022-09-04T14:41:07.168883Z",
"structure_string": "K1 Hg3\n1.0\n-2.542192 2.542192 4.894626\n2.542192 -2.542192 4.894626\n2.542192 2.542192 -4.894626\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-K",
"density": 8.410497537707924,
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"volume": 126.53078416875049,
"volume_molar": 19.049654818434874,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.88190352,
"energy_per_atom": -0.72047588,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.991000Z",
"spacegroup": 139
},
{
"id": "mp-961665",
"created_at": "2022-09-04T14:41:07.172770Z",
"structure_string": "Mg1 Sc1 Ga1\n1.0\n0.000000 3.239005 3.239005\n3.239005 0.000000 3.239005\n3.239005 3.239005 0.000000\nMg Sc Ga\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ga-Mg-Sc",
"density": 3.395852186750268,
"density_atomic": 0.044142446952776325,
"volume": 67.96179657211586,
"volume_molar": 13.64251684199224,
"formula_full": "Mg1 Sc1 Ga1",
"formula_reduced": "MgScGa",
"formula_anonymous": "ABC",
"energy": -11.82923367,
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"updated_at": "2021-11-28T01:35:08.268000Z",
"spacegroup": 216
},
{
"id": "mp-545719",
"created_at": "2022-09-04T14:41:07.226563Z",
"structure_string": "Si4 O8\n1.0\n-2.837898 2.837898 5.660210\n2.837898 -2.837898 5.660210\n2.837898 2.837898 -5.660210\nSi O\n4 8\ndirect\n0.375000 0.986382 0.111382 Si\n0.736382 0.125000 0.111382 Si\n0.013618 0.625000 0.888618 Si\n0.875000 0.263618 0.888618 Si\n0.717877 0.282123 0.000000 O\n0.282123 0.717877 0.000000 O\n0.866273 0.366273 0.500000 O\n0.883727 0.883727 0.000000 O\n0.116273 0.116273 0.000000 O\n0.032123 0.532123 0.064247 O\n0.467877 0.967877 0.935753 O\n0.633727 0.133727 0.500000 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.188688697266331,
"density_atomic": 0.06581049335340748,
"volume": 182.34174200091564,
"volume_molar": 9.150730306275983,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -98.69574731,
"energy_per_atom": -8.224645609166666,
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"updated_at": "2021-11-28T01:35:13.398000Z",
"spacegroup": 98
},
{
"id": "mp-767720",
"created_at": "2022-09-04T14:41:07.909115Z",
"structure_string": "Li4 V8 Si8 O26\n1.0\n6.939269 0.000000 0.000000\n1.728730 7.822037 0.000000\n1.694638 3.680853 9.551170\nLi V Si O\n4 8 8 26\ndirect\n0.775292 0.512859 0.883171 Li\n0.268850 0.956251 0.577386 Li\n0.731150 0.043749 0.422614 Li\n0.224708 0.487141 0.116829 Li\n0.085448 0.189822 0.990772 V\n0.574390 0.194710 0.987674 V\n0.579262 0.553242 0.620979 V\n0.082091 0.555482 0.618989 V\n0.917909 0.444518 0.381011 V\n0.420738 0.446758 0.379021 V\n0.425610 0.805290 0.012326 V\n0.914552 0.810178 0.009228 V\n0.270800 0.585679 0.826832 Si\n0.726545 0.865840 0.715237 Si\n0.375123 0.159343 0.713856 Si\n0.931335 0.164924 0.712558 Si\n0.068665 0.835076 0.287442 Si\n0.624877 0.840657 0.286144 Si\n0.273455 0.134160 0.284763 Si\n0.729200 0.414321 0.173168 Si\n0.869549 0.117801 0.879914 O\n0.213177 0.701251 0.932414 O\n0.501076 0.470286 0.845415 O\n0.093961 0.464248 0.843924 O\n0.711484 0.769436 0.885038 O\n0.383949 0.104267 0.881500 O\n0.868372 0.377974 0.610971 O\n0.392091 0.368991 0.610556 O\n0.281585 0.706669 0.655418 O\n0.786767 0.721367 0.635203 O\n0.170491 0.114799 0.686770 O\n0.519240 0.003338 0.654488 O\n0.876364 0.018023 0.654588 O\n0.123636 0.981977 0.345412 O\n0.480760 0.996662 0.345512 O\n0.829509 0.885201 0.313230 O\n0.213233 0.278633 0.364797 O\n0.718415 0.293331 0.344582 O\n0.607909 0.631009 0.389444 O\n0.131628 0.622026 0.389029 O\n0.616051 0.895733 0.118500 O\n0.288516 0.230564 0.114962 O\n0.906039 0.535752 0.156076 O\n0.498924 0.529714 0.154585 O\n0.786823 0.298749 0.067586 O\n0.130451 0.882199 0.120086 O\n",
"nsites": 46,
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"elements": [
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"O"
],
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"volume": 518.4300469036802,
"volume_molar": 6.787084166668185,
"formula_full": "Li4 V8 Si8 O26",
"formula_reduced": "Li2V4Si4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -379.78485049,
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"spacegroup": 2
},
{
"id": "mp-1097439",
"created_at": "2022-09-04T14:41:07.914299Z",
"structure_string": "Hf1 Ti1 Re2\n1.0\n-4.819950 5.617534 7.926995\n4.819950 -5.617534 7.926995\n4.819950 5.617534 -7.926995\nHf Ti Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ti\n0.000000 0.245048 0.245048 Re\n0.000000 0.754952 0.754952 Re\n",
"nsites": 4,
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"elements": [
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"Re"
],
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"density": 1.1581186017616043,
"density_atomic": 0.004659112240902083,
"volume": 858.5326545439764,
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"formula_full": "Hf1 Ti1 Re2",
"formula_reduced": "HfTiRe2",
"formula_anonymous": "ABC2",
"energy": -25.88017303,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.794000Z",
"spacegroup": 71
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{
"id": "mp-19487",
"created_at": "2022-09-04T14:41:07.965703Z",
"structure_string": "Ba8 Mn4 P8 O32\n1.0\n5.413175 0.000000 -0.029113\n0.000000 9.117160 0.000000\n-0.014585 0.000000 16.444727\nBa Mn P O\n8 4 8 32\ndirect\n0.239821 0.657393 0.770425 Ba\n0.260179 0.157394 0.729575 Ba\n0.760178 0.342607 0.229575 Ba\n0.739822 0.842606 0.270425 Ba\n0.796295 0.202128 0.479471 Ba\n0.703705 0.702129 0.020529 Ba\n0.203706 0.797871 0.520529 Ba\n0.296294 0.297871 0.979471 Ba\n0.768301 0.017873 0.864367 Mn\n0.731698 0.517873 0.635633 Mn\n0.268303 0.482127 0.364368 Mn\n0.231698 0.982127 0.135633 Mn\n0.741451 0.895924 0.663027 P\n0.758549 0.395924 0.836973 P\n0.258550 0.104077 0.336973 P\n0.241450 0.604076 0.163027 P\n0.239728 0.904608 0.922086 P\n0.739729 0.595392 0.422086 P\n0.760271 0.095392 0.077914 P\n0.260272 0.404608 0.577914 P\n0.837536 0.989461 0.736498 O\n0.662464 0.489460 0.763502 O\n0.162464 0.010539 0.263501 O\n0.337537 0.510539 0.236498 O\n0.453530 0.887615 0.665773 O\n0.046470 0.387614 0.834227 O\n0.546469 0.112386 0.334226 O\n0.953531 0.612386 0.165774 O\n0.858492 0.739056 0.669632 O\n0.641509 0.239056 0.830368 O\n0.141509 0.260944 0.330368 O\n0.358492 0.760945 0.169632 O\n0.828832 0.967623 0.582311 O\n0.671170 0.467622 0.917689 O\n0.171169 0.032378 0.417689 O\n0.328831 0.532377 0.082311 O\n0.476861 0.851677 0.876504 O\n0.023137 0.351678 0.623496 O\n0.523138 0.148323 0.123496 O\n0.976862 0.648322 0.376504 O\n0.790379 0.598043 0.514041 O\n0.709621 0.098044 0.985959 O\n0.209622 0.401956 0.485959 O\n0.290378 0.901956 0.014041 O\n0.520829 0.698588 0.399300 O\n0.979170 0.198588 0.100700 O\n0.168782 0.060001 0.888962 O\n0.020829 0.801412 0.899299 O\n0.668783 0.439999 0.388962 O\n0.831217 0.939999 0.111038 O\n0.331218 0.560001 0.611038 O\n0.479170 0.301412 0.600701 O\n",
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"volume": 811.5891650021736,
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"formula_full": "Ba8 Mn4 P8 O32",
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"spacegroup": 14
},
{
"id": "mp-1220338",
"created_at": "2022-09-04T14:41:07.971473Z",
"structure_string": "Nd1 Zn2 Ga2\n1.0\n4.268453 0.000000 0.000000\n0.000000 4.268453 0.000000\n2.134227 2.134227 5.345085\nNd Zn Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.386453 0.386453 0.227093 Zn\n0.613547 0.613547 0.772907 Zn\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n",
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"formula_full": "Nd1 Zn2 Ga2",
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"energy": -15.68375512,
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"formula_full": "Mg7 Nb1",
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