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{
"id": "mp-1225716",
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{
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"formula_full": "K12 Fe4 Se12",
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{
"id": "mp-755298",
"created_at": "2022-09-04T14:44:53.113492Z",
"structure_string": "Li4 Nb1 O4\n1.0\n-3.866442 3.866442 1.666737\n3.866442 -3.866442 1.666737\n3.866442 3.866442 -1.666737\nLi Nb O\n4 1 4\ndirect\n0.663632 0.158804 0.822436 Li\n0.158804 0.336368 0.495172 Li\n0.841196 0.663632 0.504828 Li\n0.336368 0.841196 0.177564 Li\n0.000000 0.000000 0.000000 Nb\n0.242711 0.078189 0.320900 O\n0.078189 0.757289 0.835478 O\n0.921811 0.242711 0.164522 O\n0.757289 0.921811 0.679100 O\n",
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{
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{
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"created_at": "2022-09-04T14:44:52.727379Z",
"structure_string": "Mn3 Cr1 Ni2 P6 O24\n1.0\n7.276578 -4.263801 0.000000\n7.276578 4.263801 0.000000\n4.778151 0.000000 6.949666\nMn Cr Ni P O\n3 1 2 6 24\ndirect\n0.141739 0.141739 0.141739 Mn\n0.358444 0.358444 0.358444 Mn\n0.642027 0.642027 0.642027 Mn\n0.859602 0.859602 0.859602 Cr\n0.999859 0.999859 0.999859 Ni\n0.500585 0.500585 0.500585 Ni\n0.457000 0.749649 0.042131 P\n0.749649 0.042131 0.457000 P\n0.042131 0.457000 0.749649 P\n0.960165 0.541338 0.250214 P\n0.250214 0.960165 0.541338 P\n0.541338 0.250214 0.960165 P\n0.504220 0.314517 0.119958 O\n0.119958 0.504220 0.314517 O\n0.255434 0.909881 0.060371 O\n0.314517 0.119958 0.504220 O\n0.613908 0.811633 0.009374 O\n0.444042 0.583109 0.242907 O\n0.909881 0.060371 0.255434 O\n0.583109 0.242907 0.444042 O\n0.990987 0.382912 0.189256 O\n0.242907 0.444042 0.583109 O\n0.945615 0.740920 0.089538 O\n0.189256 0.990987 0.382912 O\n0.811633 0.009374 0.613908 O\n0.060371 0.255434 0.909881 O\n0.760030 0.554505 0.413782 O\n0.009374 0.613908 0.811633 O\n0.413782 0.760030 0.554505 O\n0.089538 0.945615 0.740920 O\n0.554505 0.413782 0.760030 O\n0.382912 0.189256 0.990987 O\n0.689268 0.883328 0.487756 O\n0.740920 0.089538 0.945615 O\n0.883328 0.487756 0.689268 O\n0.487756 0.689268 0.883328 O\n",
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{
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"structure_string": "Pr12 Ge8 Rh8\n1.0\n5.770823 0.000000 0.000000\n0.000000 8.206606 0.000000\n0.000000 0.000000 13.483037\nPr Ge Rh\n12 8 8\ndirect\n0.645430 0.248938 0.250000 Pr\n0.354570 0.751062 0.750000 Pr\n0.354570 0.748938 0.250000 Pr\n0.645430 0.251062 0.750000 Pr\n0.149000 0.391111 0.100133 Pr\n0.851000 0.608889 0.899867 Pr\n0.851000 0.608889 0.600133 Pr\n0.851000 0.891111 0.399867 Pr\n0.149000 0.391111 0.399867 Pr\n0.149000 0.108889 0.600133 Pr\n0.149000 0.108889 0.899867 Pr\n0.851000 0.891111 0.100133 Pr\n0.151896 0.105143 0.250000 Ge\n0.848104 0.894857 0.750000 Ge\n0.848104 0.605143 0.250000 Ge\n0.151896 0.394857 0.750000 Ge\n0.641564 0.250000 0.000000 Ge\n0.358436 0.750000 0.000000 Ge\n0.358436 0.750000 0.500000 Ge\n0.641564 0.250000 0.500000 Ge\n0.379850 0.035298 0.091411 Rh\n0.620150 0.964702 0.908589 Rh\n0.620150 0.964702 0.591411 Rh\n0.620150 0.535298 0.408589 Rh\n0.379850 0.035298 0.408589 Rh\n0.379850 0.464702 0.591411 Rh\n0.379850 0.464702 0.908589 Rh\n0.620150 0.535298 0.091411 Rh\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:55.590275Z",
"structure_string": "Nb6 Se2\n1.0\n2.883540 -4.994438 0.000000\n2.883540 4.994438 0.000000\n0.000000 0.000000 4.925356\nNb Se\n6 2\ndirect\n0.160526 0.321051 0.250000 Nb\n0.678949 0.839474 0.250000 Nb\n0.160526 0.839474 0.250000 Nb\n0.839474 0.678949 0.750000 Nb\n0.321051 0.160526 0.750000 Nb\n0.839474 0.160526 0.750000 Nb\n0.333333 0.666667 0.750000 Se\n0.666667 0.333333 0.250000 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nb",
"Se"
],
"chemical_system": "Nb-Se",
"density": 8.373219520693217,
"density_atomic": 0.05639099510854336,
"volume": 141.86662222578835,
"volume_molar": 10.679259602368026,
"formula_full": "Nb6 Se2",
"formula_reduced": "Nb3Se",
"formula_anonymous": "AB3",
"energy": -68.3373442,
"energy_per_atom": -8.542168025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.3933442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.178000Z",
"spacegroup": 194
},
{
"id": "mp-774554",
"created_at": "2022-09-04T14:44:52.961714Z",
"structure_string": "Li2 Y14 Ti14 S14 O35\n1.0\n8.597545 0.000000 0.000000\n2.578719 11.406461 0.000000\n1.718779 0.906780 12.002121\nLi Y Ti S O\n2 14 14 14 35\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.595443 0.666478 0.023766 Y\n0.404557 0.333522 0.976234 Y\n0.544733 0.333726 0.263194 Y\n0.455267 0.666274 0.736806 Y\n0.309776 0.668581 0.452095 Y\n0.167289 0.667952 0.166259 Y\n0.021898 0.668716 0.881257 Y\n0.978102 0.331284 0.118743 Y\n0.120594 0.330796 0.404864 Y\n0.264635 0.333193 0.689117 Y\n0.832711 0.332048 0.833741 Y\n0.879406 0.669204 0.595136 Y\n0.735365 0.666807 0.310883 Y\n0.690224 0.331419 0.547905 Y\n0.269247 0.836166 0.939675 Ti\n0.545658 0.840000 0.511449 Ti\n0.401219 0.839911 0.227087 Ti\n0.309899 0.159976 0.204234 Ti\n0.598781 0.160089 0.772913 Ti\n0.454342 0.160000 0.488551 Ti\n0.175616 0.163797 0.916191 Ti\n0.972153 0.835717 0.364609 Ti\n0.121846 0.836017 0.658808 Ti\n0.824384 0.836203 0.083809 Ti\n0.690101 0.840024 0.795766 Ti\n0.730753 0.163834 0.060325 Ti\n0.027847 0.164283 0.635391 Ti\n0.878154 0.163983 0.341192 Ti\n0.329062 0.592102 0.957858 S\n0.618206 0.588158 0.529267 S\n0.475168 0.588399 0.243436 S\n0.238662 0.411839 0.184945 S\n0.524832 0.411601 0.756564 S\n0.381794 0.411842 0.470733 S\n0.096429 0.408064 0.899634 S\n0.045123 0.592593 0.387465 S\n0.186459 0.592452 0.671219 S\n0.903571 0.591936 0.100366 S\n0.761338 0.588161 0.815055 S\n0.670938 0.407898 0.042142 S\n0.954877 0.407407 0.612535 S\n0.813541 0.407548 0.328781 S\n0.488417 0.799197 0.870745 O\n0.626327 0.799356 0.157946 O\n0.201883 0.799452 0.801129 O\n0.373673 0.200644 0.842054 O\n0.484835 0.799382 0.371874 O\n0.629874 0.799460 0.656781 O\n0.511583 0.200803 0.129255 O\n0.344385 0.798757 0.085848 O\n0.370126 0.200540 0.343219 O\n0.515165 0.200618 0.628126 O\n0.229393 0.201150 0.057137 O\n0.209428 0.999961 0.930870 O\n0.053631 0.812106 0.013389 O\n0.500000 0.000000 0.500000 O\n0.344137 0.798785 0.586306 O\n0.199470 0.798935 0.299251 O\n0.355607 0.999956 0.214642 O\n0.946369 0.187894 0.986611 O\n0.770607 0.798850 0.942863 O\n0.084656 0.200805 0.270471 O\n0.053395 0.812821 0.513470 O\n0.912533 0.799485 0.227544 O\n0.229320 0.200942 0.557529 O\n0.644393 0.000044 0.785358 O\n0.790572 0.000039 0.069130 O\n0.087467 0.200515 0.772456 O\n0.069822 0.000044 0.639853 O\n0.946605 0.187179 0.486530 O\n0.915344 0.799195 0.729529 O\n0.930178 0.999956 0.360147 O\n0.655615 0.201243 0.914152 O\n0.798117 0.200548 0.198871 O\n0.770680 0.799058 0.442471 O\n0.655863 0.201215 0.413694 O\n0.800530 0.201065 0.700749 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Li",
"Y",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti-Y",
"density": 4.144355800314338,
"density_atomic": 0.06711872731541975,
"volume": 1177.018742157387,
"volume_molar": 8.97237030687333,
"formula_full": "Li2 Y14 Ti14 S14 O35",
"formula_reduced": "Li2Y14Ti14(S2O5)7",
"formula_anonymous": "A2B14C14D14E35",
"energy": -692.1259961399999,
"energy_per_atom": -8.761088558734176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.0389961399999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4366062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.827000Z",
"spacegroup": 2
}
]
}