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{
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{
"id": "mp-995191",
"created_at": "2022-09-04T14:48:02.205549Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n2.903544 -2.924228 0.000000\n2.903544 2.924228 0.000000\n0.000000 0.000000 5.032511\nBa Ti O\n1 1 3\ndirect\n0.003352 0.996648 0.000000 Ba\n0.508998 0.491002 0.500000 Ti\n0.990330 0.009670 0.500000 O\n0.488830 0.012310 0.500000 O\n0.987690 0.511170 0.500000 O\n",
"nsites": 5,
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"volume": 85.45832403722468,
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"formula_full": "Ba1 Ti1 O3",
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{
"id": "mp-1232317",
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"structure_string": "K4 Zn2 Se4\n1.0\n-3.273245 3.528166 6.626903\n3.273245 -3.528166 6.626903\n3.273245 3.528166 -6.626903\nK Zn Se\n4 2 4\ndirect\n0.811541 0.641438 0.170104 K\n0.188459 0.358562 0.829896 K\n0.471334 0.141438 0.329896 K\n0.528666 0.858562 0.670104 K\n0.000000 0.750000 0.750000 Zn\n0.000000 0.250000 0.250000 Zn\n0.705504 0.395089 0.310415 Se\n0.294496 0.604911 0.689585 Se\n0.084673 0.895089 0.189585 Se\n0.915327 0.104911 0.810415 Se\n",
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"volume": 306.12452812043756,
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"formula_full": "K4 Zn2 Se4",
"formula_reduced": "K2ZnSe2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:38:21.781000Z",
"spacegroup": 72
},
{
"id": "mp-1211274",
"created_at": "2022-09-04T14:48:02.360665Z",
"structure_string": "K2 Y2 C4 O12\n1.0\n4.795629 4.298081 0.000000\n-4.795629 4.298081 0.000000\n0.000000 2.508965 6.518403\nK Y C O\n2 2 4 12\ndirect\n0.620220 0.379780 0.750000 K\n0.379780 0.620220 0.250000 K\n0.096135 0.903865 0.750000 Y\n0.903865 0.096135 0.250000 Y\n0.645536 0.889814 0.757775 C\n0.354464 0.110186 0.242225 C\n0.110186 0.354464 0.742225 C\n0.889814 0.645536 0.257775 C\n0.443392 0.895419 0.780038 O\n0.556608 0.104581 0.219962 O\n0.104581 0.556608 0.719962 O\n0.895419 0.443392 0.280038 O\n0.714747 0.749307 0.882993 O\n0.285253 0.250693 0.117007 O\n0.250693 0.285253 0.617007 O\n0.749307 0.714747 0.382993 O\n0.796513 0.032989 0.608680 O\n0.203487 0.967011 0.391320 O\n0.967011 0.203487 0.891320 O\n0.032989 0.796513 0.108680 O\n",
"nsites": 20,
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"elements": [
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"C",
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],
"chemical_system": "C-K-O-Y",
"density": 3.065334226269351,
"density_atomic": 0.0744283890737052,
"volume": 268.71466988482484,
"volume_molar": 8.09118783161674,
"formula_full": "K2 Y2 C4 O12",
"formula_reduced": "KY(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -162.75496053,
"energy_per_atom": -8.1377480265,
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"band_gap": 4.3035,
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"updated_at": "2021-11-28T01:38:24.483000Z",
"spacegroup": 15
},
{
"id": "mp-1079311",
"created_at": "2022-09-04T14:48:02.399954Z",
"structure_string": "Nd2 P4 Rh4\n1.0\n4.175106 0.000000 0.000000\n0.000000 4.175106 0.000000\n0.000000 0.000000 9.613800\nNd P Rh\n2 4 4\ndirect\n0.000000 0.500000 0.257538 Nd\n0.500000 0.000000 0.742462 Nd\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.000000 0.500000 0.861675 P\n0.500000 0.000000 0.138325 P\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.612842 Rh\n0.500000 0.000000 0.387158 Rh\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"P",
"Rh"
],
"chemical_system": "Nd-P-Rh",
"density": 8.164822847834271,
"density_atomic": 0.05967190528028799,
"volume": 167.5830519074007,
"volume_molar": 10.092087275767533,
"formula_full": "Nd2 P4 Rh4",
"formula_reduced": "Nd(PRh)2",
"formula_anonymous": "AB2C2",
"energy": -71.64163518,
"energy_per_atom": -7.164163518,
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"energy_uncorrected": -71.64163518,
"band_gap": 0.0,
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"total_magnetization": 0.0003747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.860000Z",
"spacegroup": 129
},
{
"id": "mp-1220236",
"created_at": "2022-09-04T14:48:02.518903Z",
"structure_string": "Nd3 Si3 Ni1\n1.0\n-2.014671 2.164923 9.002914\n2.014671 -2.164923 9.002914\n2.014671 2.164923 -9.002914\nNd Si Ni\n3 3 1\ndirect\n0.814753 0.314753 0.500000 Nd\n0.182130 0.682130 0.500000 Nd\n0.000657 0.000657 0.000000 Nd\n0.635917 0.135917 0.500000 Si\n0.359189 0.859189 0.500000 Si\n0.440610 0.440610 0.000000 Si\n0.566745 0.566745 0.000000 Ni\n",
"nsites": 7,
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"elements": [
"Nd",
"Si",
"Ni"
],
"chemical_system": "Nd-Ni-Si",
"density": 6.086077294838205,
"density_atomic": 0.04456648247893494,
"volume": 157.06871197000262,
"volume_molar": 13.512712749646466,
"formula_full": "Nd3 Si3 Ni1",
"formula_reduced": "Nd3Si3Ni",
"formula_anonymous": "AB3C3",
"energy": -41.2418898,
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"energy_above_hull": null,
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"energy_uncorrected": -41.4548898,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.410000Z",
"spacegroup": 44
},
{
"id": "mp-554526",
"created_at": "2022-09-04T14:48:02.624002Z",
"structure_string": "K2 Gd2 P8 O24\n1.0\n8.526200 0.000000 0.000000\n0.000000 7.358578 0.000000\n0.000000 0.216446 7.994818\nK Gd P O\n2 2 8 24\ndirect\n0.438304 0.268023 0.279235 K\n0.938304 0.731977 0.720765 K\n0.750473 0.237167 0.758727 Gd\n0.250473 0.762833 0.241273 Gd\n0.876338 0.564421 0.098256 P\n0.376338 0.435579 0.901744 P\n0.501308 0.615031 0.597343 P\n0.674054 0.902378 0.102923 P\n0.174054 0.097622 0.897077 P\n0.903373 0.003982 0.383716 P\n0.001308 0.384969 0.402657 P\n0.403373 0.996018 0.616284 P\n0.205839 0.026568 0.071972 O\n0.514754 0.823001 0.653732 O\n0.724509 0.692095 0.119831 O\n0.224509 0.307905 0.880169 O\n0.005705 0.837897 0.385014 O\n0.014754 0.176999 0.346268 O\n0.364533 0.539243 0.721724 O\n0.705839 0.973432 0.928028 O\n0.805571 0.032721 0.537110 O\n0.512335 0.913942 0.174137 O\n0.441484 0.608556 0.421452 O\n0.305571 0.967279 0.462890 O\n0.842709 0.432141 0.962952 O\n0.505705 0.162103 0.614986 O\n0.294066 0.986780 0.779784 O\n0.154074 0.474623 0.358960 O\n0.022171 0.676083 0.074794 O\n0.012335 0.086058 0.825863 O\n0.342709 0.567859 0.037048 O\n0.654074 0.525377 0.641040 O\n0.941484 0.391444 0.578548 O\n0.864533 0.460757 0.278276 O\n0.794066 0.013220 0.220216 O\n0.522171 0.323917 0.925206 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Gd",
"P",
"O"
],
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"density": 3.39149609270692,
"density_atomic": 0.07177025772064913,
"volume": 501.6005396012726,
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"formula_full": "K2 Gd2 P8 O24",
"formula_reduced": "KGd(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -297.15324849,
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"energy_above_hull": null,
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"energy_uncorrected": -280.66524849,
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"updated_at": "2021-11-28T01:38:19.287000Z",
"spacegroup": 4
},
{
"id": "mp-1395075",
"created_at": "2022-09-04T14:48:02.407996Z",
"structure_string": "Ca4 V4 O8\n1.0\n3.183270 0.000000 0.000000\n1.565382 8.651896 0.000000\n1.579243 0.491057 8.776150\nCa V O\n4 4 8\ndirect\n0.902106 0.261756 0.927479 Ca\n0.097894 0.738244 0.072521 Ca\n0.306043 0.081295 0.301808 Ca\n0.693957 0.918705 0.698192 Ca\n0.324351 0.599242 0.753279 V\n0.067286 0.255678 0.600309 V\n0.932714 0.744322 0.399691 V\n0.675649 0.400758 0.246721 V\n0.091192 0.552205 0.268571 O\n0.327807 0.782392 0.568938 O\n0.672193 0.217608 0.431062 O\n0.908808 0.447795 0.731429 O\n0.696923 0.732424 0.878688 O\n0.532133 0.165657 0.759013 O\n0.303077 0.267576 0.121312 O\n0.467867 0.834343 0.240987 O\n",
"nsites": 16,
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"elements": [
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"V",
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],
"chemical_system": "Ca-O-V",
"density": 3.380570565365815,
"density_atomic": 0.06619591329348919,
"volume": 241.7067641179249,
"volume_molar": 9.097450976014132,
"formula_full": "Ca4 V4 O8",
"formula_reduced": "CaVO2",
"formula_anonymous": "ABC2",
"energy": -121.81760302,
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"updated_at": "2021-11-28T01:38:15.043000Z",
"spacegroup": 2
},
{
"id": "mp-1236283",
"created_at": "2022-09-04T14:48:02.835977Z",
"structure_string": "Li1 Co6 O2 F10\n1.0\n4.803460 0.023710 0.115287\n0.023671 4.761150 0.104722\n0.235695 0.213495 9.916168\nLi Co O F\n1 6 2 10\ndirect\n0.203647 0.225134 0.825659 Li\n0.969210 0.964173 0.022351 Co\n0.020462 0.021783 0.330811 Co\n0.977261 0.976371 0.648408 Co\n0.504151 0.502634 0.183352 Co\n0.577941 0.580941 0.859610 Co\n0.480163 0.479396 0.483874 Co\n0.317981 0.313437 0.319309 O\n0.683406 0.682333 0.028749 O\n0.199544 0.806632 0.173391 F\n0.194155 0.804554 0.828783 F\n0.192513 0.796696 0.494482 F\n0.285654 0.286303 0.995393 F\n0.275213 0.277144 0.647401 F\n0.682084 0.683688 0.665193 F\n0.708047 0.706213 0.333099 F\n0.809675 0.198470 0.173108 F\n0.802342 0.196430 0.827819 F\n0.797106 0.192112 0.494924 F\n",
"nsites": 19,
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"elements": [
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"volume": 226.54153435519362,
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"formula_full": "Li1 Co6 O2 F10",
"formula_reduced": "LiCo6(OF5)2",
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"spacegroup": 1
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{
"id": "mp-1219011",
"created_at": "2022-09-04T14:48:02.950200Z",
"structure_string": "Sm2 Ge2 Pt2\n1.0\n-4.406627 0.000000 0.000000\n-2.203314 -3.630895 3.944877\n2.203314 3.573781 3.890557\nSm Ge Pt\n2 2 2\ndirect\n0.763176 0.689118 0.215469 Sm\n0.236824 0.310882 0.784531 Sm\n0.065861 0.095876 0.227597 Ge\n0.934139 0.904124 0.772403 Ge\n0.540979 0.279400 0.361358 Pt\n0.459021 0.720600 0.638642 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 11.163816816025763,
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"volume": 124.37409652293817,
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"formula_full": "Sm2 Ge2 Pt2",
"formula_reduced": "SmGePt",
"formula_anonymous": "ABC",
"energy": -37.05699048,
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"updated_at": "2021-11-28T01:38:23.621000Z",
"spacegroup": 12
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{
"id": "mp-1245496",
"created_at": "2022-09-04T14:48:03.053946Z",
"structure_string": "Mg6 Mo2 N8\n1.0\n5.336292 -0.000012 -0.006876\n1.797542 5.872143 0.000316\n1.659169 2.700813 5.357067\nMg Mo N\n6 2 8\ndirect\n0.240205 0.378776 0.622229 Mg\n0.759795 0.621224 0.377771 Mg\n0.748063 0.634143 0.862547 Mg\n0.251937 0.365857 0.137453 Mg\n0.265541 0.863319 0.146440 Mg\n0.734459 0.136681 0.853560 Mg\n0.759111 0.148114 0.316564 Mo\n0.240889 0.851886 0.683436 Mo\n0.000054 0.772290 0.498816 N\n0.999946 0.227710 0.501184 N\n0.521934 0.474106 0.262034 N\n0.478066 0.525894 0.737966 N\n0.475476 0.995109 0.748696 N\n0.524524 0.004891 0.251304 N\n0.011037 0.754263 0.986090 N\n0.988963 0.245737 0.013910 N\n",
"nsites": 16,
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"elements": [
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"Mo",
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],
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"density": 4.4483059544706895,
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"volume": 167.89538223737682,
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"formula_full": "Mg6 Mo2 N8",
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"energy": -112.08021889,
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"spacegroup": 2
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{
"id": "mp-1247154",
"created_at": "2022-09-04T14:48:03.058131Z",
"structure_string": "Mg1 Mn1 N2\n1.0\n2.955860 0.000000 0.000000\n1.477930 4.992638 -0.065939\n0.000000 14.573798 2.329934\nMg Mn N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.759133 N\n0.000000 0.000000 0.240867 N\n",
"nsites": 4,
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"volume": 37.22461904436768,
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"formula_full": "Mg1 Mn1 N2",
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"spacegroup": 166
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{
"id": "mp-1100367",
"created_at": "2022-09-04T14:48:03.178717Z",
"structure_string": "Ca9 Sn3 S15\n1.0\n4.498821 7.802663 0.000000\n-4.498821 7.802663 0.000000\n0.000000 5.098780 10.969250\nCa Sn S\n9 3 15\ndirect\n0.283245 0.755567 0.677845 Ca\n0.755567 0.283245 0.677845 Ca\n0.702975 0.276907 0.316986 Ca\n0.276907 0.702975 0.316986 Ca\n0.504285 0.987084 0.009229 Ca\n0.987084 0.504285 0.009229 Ca\n0.702168 0.702168 0.321511 Ca\n0.285101 0.285101 0.679185 Ca\n0.504270 0.504270 0.005115 Ca\n0.996527 0.996527 0.009342 Sn\n0.223616 0.223616 0.336112 Sn\n0.786755 0.786755 0.640491 Sn\n0.861223 0.861223 0.417499 S\n0.497612 0.497612 0.506297 S\n0.387460 0.959900 0.264456 S\n0.959900 0.387460 0.264456 S\n0.390797 0.390797 0.256972 S\n0.060951 0.060951 0.793775 S\n0.158288 0.158288 0.550543 S\n0.618206 0.618206 0.147641 S\n0.368140 0.368140 0.895801 S\n0.832777 0.273142 0.065758 S\n0.273142 0.832777 0.065758 S\n0.614542 0.614542 0.730775 S\n0.829863 0.829863 0.073739 S\n0.040692 0.614408 0.732627 S\n0.614408 0.040692 0.732627 S\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.5827802114179708,
"density_atomic": 0.03506027112450252,
"volume": 770.1024303012463,
"volume_molar": 17.176537907008125,
"formula_full": "Ca9 Sn3 S15",
"formula_reduced": "Ca3SnS5",
"formula_anonymous": "AB3C5",
"energy": -137.37638452,
"energy_per_atom": -5.088014241481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.83138452,
"band_gap": 1.6955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.725000Z",
"spacegroup": 8
}
]
}