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{
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"results": [
{
"id": "mp-1227106",
"created_at": "2022-09-04T14:46:01.833948Z",
"structure_string": "Ca1 Mg3 Si4 O12\n1.0\n4.497634 4.939389 0.000000\n-4.497634 4.939389 0.000000\n0.000000 1.618870 5.064398\nCa Mg Si O\n1 3 4 12\ndirect\n0.299703 0.700297 0.500000 Ca\n0.906606 0.093394 0.500000 Mg\n0.095352 0.904648 0.000000 Mg\n0.745621 0.254379 0.000000 Mg\n0.799593 0.616855 0.500318 Si\n0.383145 0.200407 0.499682 Si\n0.195560 0.383300 0.007348 Si\n0.616700 0.804440 0.992652 Si\n0.971395 0.790565 0.398061 O\n0.209435 0.028605 0.601939 O\n0.023898 0.208191 0.105421 O\n0.791809 0.976102 0.894579 O\n0.867669 0.380227 0.610295 O\n0.619773 0.132331 0.389705 O\n0.110680 0.615972 0.923325 O\n0.384028 0.889320 0.076675 O\n0.663656 0.635125 0.264193 O\n0.364875 0.336344 0.735807 O\n0.325468 0.374966 0.242162 O\n0.625034 0.674532 0.757838 O\n",
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"elements": [
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"formula_full": "Ca1 Mg3 Si4 O12",
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"updated_at": "2021-11-28T01:37:19.400000Z",
"spacegroup": 5
},
{
"id": "mp-1220569",
"created_at": "2022-09-04T14:46:01.884077Z",
"structure_string": "Nb4 Fe1 S8\n1.0\n1.675814 12.504201 0.000000\n-1.675814 12.504201 0.000000\n0.000000 1.307022 5.610027\nNb Fe S\n4 1 8\ndirect\n0.383444 0.383444 0.609445 Nb\n0.880285 0.880285 0.126995 Nb\n0.616556 0.616556 0.390555 Nb\n0.119716 0.119716 0.873005 Nb\n0.000000 0.000000 0.000000 Fe\n0.182945 0.182945 0.479734 S\n0.682302 0.682302 0.986729 S\n0.317698 0.317698 0.013271 S\n0.817055 0.817055 0.520266 S\n0.446993 0.446993 0.891589 S\n0.948106 0.948106 0.380924 S\n0.051894 0.051894 0.619076 S\n0.553007 0.553007 0.108411 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-Nb-S",
"density": 4.830837984159191,
"density_atomic": 0.055292553237783655,
"volume": 235.11303491618415,
"volume_molar": 10.891413775200428,
"formula_full": "Nb4 Fe1 S8",
"formula_reduced": "Nb4FeS8",
"formula_anonymous": "AB4C8",
"energy": -98.88384386,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.673000Z",
"spacegroup": 12
},
{
"id": "mp-1431697",
"created_at": "2022-09-04T14:46:01.896804Z",
"structure_string": "Sb1 N1\n1.0\n3.070296 0.000000 0.000000\n0.000000 3.070296 0.000000\n0.000000 0.000000 3.070296\nSb N\n1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "N-Sb",
"density": 7.789357184213553,
"density_atomic": 0.06910178329363809,
"volume": 28.94281311816929,
"volume_molar": 8.714884729399499,
"formula_full": "Sb1 N1",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -10.01190064,
"energy_per_atom": -5.00595032,
"energy_above_hull": null,
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"is_magnetic": false,
"total_magnetization": 2.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.626000Z",
"spacegroup": 221
},
{
"id": "mp-1189066",
"created_at": "2022-09-04T14:46:01.899913Z",
"structure_string": "Y10 Si6 H2\n1.0\n4.237396 -7.339386 0.000000\n4.237396 7.339386 0.000000\n0.000000 0.000000 6.248014\nY Si H\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Y\n0.333333 0.666667 0.000000 Y\n0.333333 0.666667 0.500000 Y\n0.666667 0.333333 0.500000 Y\n0.749918 0.749918 0.750000 Y\n0.250082 0.000000 0.750000 Y\n0.000000 0.250082 0.750000 Y\n0.250082 0.250082 0.250000 Y\n0.749918 0.000000 0.250000 Y\n0.000000 0.749918 0.250000 Y\n0.388833 0.388833 0.750000 Si\n0.611167 0.000000 0.750000 Si\n0.000000 0.611167 0.750000 Si\n0.611167 0.611167 0.250000 Si\n0.388833 0.000000 0.250000 Si\n0.000000 0.388833 0.250000 Si\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Si",
"H"
],
"chemical_system": "H-Si-Y",
"density": 4.527465018944896,
"density_atomic": 0.04631713993335028,
"volume": 388.62503224296125,
"volume_molar": 13.001970261259176,
"formula_full": "Y10 Si6 H2",
"formula_reduced": "Y5Si3H",
"formula_anonymous": "AB3C5",
"energy": -117.51397055,
"energy_per_atom": -6.528553919444445,
"energy_above_hull": null,
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"energy_uncorrected": -117.15597055,
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"total_magnetization": 0.0008939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.040000Z",
"spacegroup": 193
},
{
"id": "mp-625472",
"created_at": "2022-09-04T14:46:01.900518Z",
"structure_string": "Tm2 H6 O6\n1.0\n3.150456 -5.456749 0.000000\n3.150456 5.456749 0.000000\n0.000000 0.000000 3.453081\nTm H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Tm\n0.666667 0.333333 0.750000 Tm\n0.857965 0.720994 0.250000 H\n0.863029 0.142035 0.250000 H\n0.279006 0.136971 0.250000 H\n0.142035 0.279006 0.750000 H\n0.136971 0.857965 0.750000 H\n0.720994 0.863029 0.750000 H\n0.913477 0.602044 0.250000 O\n0.688567 0.086523 0.250000 O\n0.397956 0.311433 0.250000 O\n0.086523 0.397956 0.750000 O\n0.311433 0.913477 0.750000 O\n0.602044 0.688567 0.750000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"H",
"O"
],
"chemical_system": "H-O-Tm",
"density": 6.152777397001209,
"density_atomic": 0.11791902458841316,
"volume": 118.72554109793454,
"volume_molar": 5.107013716420906,
"formula_full": "Tm2 H6 O6",
"formula_reduced": "Tm(HO)3",
"formula_anonymous": "AB3C3",
"energy": -90.54425359,
"energy_per_atom": -6.467446685,
"energy_above_hull": null,
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"energy_uncorrected": -86.42225359,
"band_gap": 3.612,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.340000Z",
"spacegroup": 176
},
{
"id": "mp-1099326",
"created_at": "2022-09-04T14:46:01.902491Z",
"structure_string": "Ce1 Mg6 Si1\n1.0\n3.279050 -5.751185 0.000000\n3.279050 5.751185 0.000000\n0.000000 0.000000 4.938730\nCe Mg Si\n1 6 1\ndirect\n0.180821 0.819179 0.000000 Ce\n0.175542 0.331468 0.000000 Mg\n0.668532 0.824458 0.000000 Mg\n0.663580 0.336420 0.000000 Mg\n0.340819 0.189682 0.500000 Mg\n0.810318 0.659181 0.500000 Mg\n0.831265 0.168735 0.500000 Mg\n0.329122 0.670878 0.500000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Si"
],
"chemical_system": "Ce-Mg-Si",
"density": 2.7994431639833164,
"density_atomic": 0.042947642612803566,
"volume": 186.2733205667274,
"volume_molar": 14.022051953567942,
"formula_full": "Ce1 Mg6 Si1",
"formula_reduced": "CeMg6Si",
"formula_anonymous": "ABC6",
"energy": -20.5894561,
"energy_per_atom": -2.5736820125,
"energy_above_hull": null,
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"energy_uncorrected": -20.6604561,
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"updated_at": "2021-11-28T01:37:19.010000Z",
"spacegroup": 38
},
{
"id": "mp-767576",
"created_at": "2022-09-04T14:46:01.904765Z",
"structure_string": "Li24 Mn4 O16 F4\n1.0\n-4.786201 -2.579780 0.000296\n4.614234 -7.423633 -0.000096\n-0.086477 -5.001889 9.505821\nLi Mn O F\n24 4 16 4\ndirect\n0.147642 0.549261 0.746480 Li\n0.647579 0.049152 0.746537 Li\n0.355800 0.954299 0.246614 Li\n0.855835 0.454272 0.246611 Li\n0.287885 0.659277 0.242017 Li\n0.787868 0.159232 0.242036 Li\n0.219973 0.848804 0.741991 Li\n0.720072 0.348738 0.742040 Li\n0.616415 0.105011 0.001065 Li\n0.116530 0.605025 0.001030 Li\n0.132324 0.643914 0.501043 Li\n0.632332 0.143891 0.501046 Li\n0.410708 0.869115 0.504656 Li\n0.910626 0.369104 0.504720 Li\n0.334703 0.876106 0.004642 Li\n0.834683 0.376141 0.004628 Li\n0.384375 0.392943 0.450892 Li\n0.884534 0.892994 0.450864 Li\n0.914780 0.906545 0.950887 Li\n0.414679 0.406398 0.950909 Li\n0.146479 0.139957 0.059057 Li\n0.646657 0.640047 0.058986 Li\n0.544593 0.551034 0.559038 Li\n0.044571 0.051045 0.559064 Li\n0.736007 0.727024 0.740711 Mn\n0.773272 0.782107 0.240855 Mn\n0.236013 0.227227 0.740765 Mn\n0.273394 0.282421 0.240649 Mn\n0.474707 0.750390 0.389198 O\n0.974845 0.250467 0.389176 O\n0.886257 0.610263 0.889020 O\n0.386159 0.110237 0.889111 O\n0.585127 0.862426 0.100697 O\n0.084951 0.362426 0.100640 O\n0.064166 0.787001 0.600551 O\n0.564075 0.286993 0.600557 O\n0.116349 0.412087 0.614541 O\n0.616348 0.911998 0.614494 O\n0.518913 0.223633 0.114273 O\n0.018886 0.723563 0.114330 O\n0.993238 0.974711 0.251568 O\n0.493307 0.474767 0.251553 O\n0.505070 0.523575 0.751595 O\n0.005175 0.023744 0.751549 O\n0.933611 0.248303 0.899485 F\n0.433832 0.748263 0.899471 F\n0.417378 0.102050 0.399154 F\n0.917283 0.602019 0.399200 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.645366665187393,
"density_atomic": 0.10645349915932768,
"volume": 450.90110122316383,
"volume_molar": 5.6570622925102105,
"formula_full": "Li24 Mn4 O16 F4",
"formula_reduced": "Li6MnO4F",
"formula_anonymous": "ABC4D6",
"energy": -274.60581803,
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"updated_at": "2021-11-28T01:37:19.061000Z",
"spacegroup": 4
},
{
"id": "mp-1208158",
"created_at": "2022-09-04T14:46:01.906706Z",
"structure_string": "U4 Si8 O8\n1.0\n-4.235746 4.235746 -7.292602\n4.235746 -4.235746 -7.292602\n-4.235746 -4.235746 7.292602\nU Si O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 U\n0.875000 0.625000 0.750000 U\n0.375000 0.125000 0.250000 U\n0.875000 0.125000 0.750000 U\n0.630930 0.363981 0.733051 Si\n0.630930 0.897880 0.266949 Si\n0.647880 0.880930 0.766949 Si\n0.119070 0.352120 0.233051 Si\n0.119070 0.886019 0.766949 Si\n0.113981 0.880930 0.233051 Si\n0.102120 0.369070 0.733051 Si\n0.636019 0.369070 0.266949 Si\n0.739073 0.545741 0.806668 O\n0.739073 0.932405 0.193332 O\n0.682405 0.989073 0.693332 O\n0.010927 0.317595 0.306668 O\n0.010927 0.704259 0.693332 O\n0.295741 0.989073 0.306668 O\n0.067595 0.260927 0.806668 O\n0.454259 0.260927 0.193332 O\n",
"nsites": 20,
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"elements": [
"U",
"Si",
"O"
],
"chemical_system": "O-Si-U",
"density": 4.139891944181564,
"density_atomic": 0.0382144552743128,
"volume": 523.3621637789956,
"volume_molar": 15.758803093676425,
"formula_full": "U4 Si8 O8",
"formula_reduced": "U(SiO)2",
"formula_anonymous": "AB2C2",
"energy": -149.97593163000002,
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"updated_at": "2021-11-28T01:37:21.770000Z",
"spacegroup": 141
},
{
"id": "mp-1235621",
"created_at": "2022-09-04T14:46:04.226808Z",
"structure_string": "Li1 La4 Ga2 Fe2 O12\n1.0\n-5.892265 -0.005923 -0.066396\n-0.068689 -0.014585 -5.673445\n-0.007767 -7.855733 -0.020166\nLi La Ga Fe O\n1 4 2 2 12\ndirect\n0.313367 0.120518 0.763458 Li\n0.468334 0.528107 0.748292 La\n0.906648 0.012441 0.754187 La\n0.562547 0.512286 0.245261 La\n0.057028 0.986624 0.245198 La\n0.010928 0.500681 0.998366 Ga\n0.508007 0.002719 0.485104 Ga\n0.010267 0.500075 0.500384 Fe\n0.507239 0.996216 0.017248 Fe\n0.527926 0.916305 0.736462 O\n0.029376 0.594923 0.747432 O\n0.467222 0.103391 0.259815 O\n0.978124 0.409247 0.252209 O\n0.704177 0.293261 0.549039 O\n0.174978 0.200599 0.957377 O\n0.302179 0.693638 0.039993 O\n0.791618 0.793804 0.451506 O\n0.298588 0.711034 0.449440 O\n0.813419 0.782471 0.042235 O\n0.693647 0.302707 0.950310 O\n0.207713 0.205623 0.556683 O\n",
"nsites": 21,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Ga-La-Li-O",
"density": 6.360051705060815,
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"volume": 262.5749602421852,
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"formula_full": "Li1 La4 Ga2 Fe2 O12",
"formula_reduced": "LiLa4Ga2(FeO6)2",
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"energy": -162.74014712,
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"spacegroup": 1
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{
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{
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{
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}