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{
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{
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{
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"structure_string": "Sm3 Sn3 Pt3\n1.0\n3.799016 -6.580088 0.000000\n3.799016 6.580088 0.000000\n0.000000 0.000000 4.108800\nSm Sn Pt\n3 3 3\ndirect\n0.408082 0.408082 0.000000 Sm\n0.591918 0.000000 0.000000 Sm\n0.000000 0.591918 0.000000 Sm\n0.000000 0.255616 0.500000 Sn\n0.744384 0.744384 0.500000 Sn\n0.255616 0.000000 0.500000 Sn\n0.333333 0.666667 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.500000 Pt\n",
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{
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"structure_string": "Ho1 Fe2 Ge2\n1.0\n-1.965148 1.965148 5.363057\n1.965148 -1.965148 5.363057\n1.965148 1.965148 -5.363057\nHo Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.617018 0.617018 0.000000 Ge\n0.382982 0.382982 0.000000 Ge\n",
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{
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{
"id": "mp-10173",
"created_at": "2022-09-04T14:48:14.019809Z",
"structure_string": "Li2\n1.0\n1.538769 -2.665227 0.000000\n1.538769 2.665227 0.000000\n0.000000 0.000000 4.922947\nLi\n2\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n",
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{
"id": "mp-1029115",
"created_at": "2022-09-04T14:48:14.035539Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.677829 -2.906085 0.000000\n1.677829 2.906085 0.000000\n0.000000 0.000000 38.318346\nTe Mo W S\n4 2 2 4\ndirect\n0.333333 0.666667 0.331221 Te\n0.666667 0.333333 0.668779 Te\n0.666667 0.333333 0.767570 Te\n0.333333 0.666667 0.232430 Te\n0.333333 0.666667 0.718160 Mo\n0.666667 0.333333 0.281840 Mo\n0.333333 0.666667 0.093919 W\n0.666667 0.333333 0.906081 W\n0.333333 0.666667 0.945715 S\n0.666667 0.333333 0.054285 S\n0.666667 0.333333 0.133562 S\n0.333333 0.666667 0.866438 S\n",
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{
"id": "mp-1212190",
"created_at": "2022-09-04T14:48:14.052140Z",
"structure_string": "Ho2 Fe2 Ge4 O14\n1.0\n4.322149 5.416495 0.000000\n-4.322149 5.416495 0.000000\n0.000000 3.066610 5.990218\nHo Fe Ge O\n2 2 4 14\ndirect\n0.707300 0.292700 0.500000 Ho\n0.292700 0.707300 0.500000 Ho\n0.194885 0.805115 0.000000 Fe\n0.805115 0.194885 0.000000 Fe\n0.281806 0.281806 0.014415 Ge\n0.718194 0.718194 0.985585 Ge\n0.801522 0.801522 0.427260 Ge\n0.198478 0.198478 0.572740 Ge\n0.814778 0.814778 0.688056 O\n0.185222 0.185222 0.311944 O\n0.867117 0.867117 0.037542 O\n0.132883 0.132883 0.962458 O\n0.369533 0.369533 0.533114 O\n0.630467 0.630467 0.466886 O\n0.554524 0.224415 0.900074 O\n0.445476 0.775585 0.099926 O\n0.775585 0.445476 0.099926 O\n0.224415 0.554524 0.900074 O\n0.067777 0.712031 0.330457 O\n0.932223 0.287969 0.669543 O\n0.287969 0.932223 0.669543 O\n0.712031 0.067777 0.330457 O\n",
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{
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"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.964268 5.491718 2.932821\n-0.150054 5.495114 -3.074130\n-5.048080 0.041478 -3.179931\nMg Mn O F\n1 6 5 7\ndirect\n0.336744 0.165489 0.683115 Mg\n0.869279 0.713438 0.684716 Mn\n0.660846 0.338623 0.297265 Mn\n0.318592 0.695281 0.641028 Mn\n0.136335 0.300356 0.283268 Mn\n0.628040 0.852955 0.264988 Mn\n0.985101 0.022210 0.997361 Mn\n0.594355 0.553861 0.514306 O\n0.938369 0.213237 0.229091 O\n0.712706 0.127120 0.081798 O\n0.042824 0.827569 0.761849 O\n0.332594 0.992572 0.438536 O\n0.623032 0.021607 0.597106 F\n0.304682 0.384544 0.891227 F\n0.269806 0.918350 0.943473 F\n0.364821 0.426817 0.392273 F\n0.673022 0.652537 0.004681 F\n0.046958 0.334791 0.694272 F\n0.958187 0.677393 0.307977 F\n",
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{
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"structure_string": "Sr8 Ni4 Te4 O24\n1.0\n0.004089 5.664918 5.662428\n-0.004086 5.664916 -5.662426\n-7.994536 -0.000001 5.657814\nSr Ni Te O\n8 4 4 24\ndirect\n0.374785 0.125201 0.750044 Sr\n0.874815 0.625199 0.750044 Sr\n0.124799 0.875185 0.250044 Sr\n0.624800 0.375214 0.250045 Sr\n0.625201 0.874785 0.249956 Sr\n0.125199 0.374815 0.249956 Sr\n0.375185 0.624799 0.749956 Sr\n0.875215 0.124800 0.749955 Sr\n0.499999 0.999997 0.999998 Ni\n0.750008 0.250004 0.499999 Ni\n0.999989 0.500003 0.999998 Ni\n0.250008 0.750001 0.500001 Ni\n0.750028 0.749973 0.499945 Te\n0.249973 0.250028 0.500055 Te\n0.499974 0.500023 0.000049 Te\n0.000024 0.999975 0.999951 Te\n0.258836 0.499280 0.998388 O\n0.758829 0.999272 0.998376 O\n0.008748 0.249359 0.498547 O\n0.508753 0.749358 0.498545 O\n0.000641 0.241246 0.998545 O\n0.500642 0.741253 0.998546 O\n0.750727 0.991170 0.498376 O\n0.250720 0.491164 0.498387 O\n0.741247 0.500641 0.001454 O\n0.241253 0.000642 0.001454 O\n0.491170 0.250727 0.501624 O\n0.991164 0.750720 0.501612 O\n0.999279 0.758836 0.001613 O\n0.499272 0.258829 0.001624 O\n0.749359 0.508748 0.501454 O\n0.249358 0.008753 0.501456 O\n0.127916 0.372087 0.742209 O\n0.627905 0.872102 0.742227 O\n0.877898 0.122095 0.242226 O\n0.377914 0.622084 0.242210 O\n0.872086 0.627916 0.257791 O\n0.372102 0.127904 0.257773 O\n0.622094 0.377898 0.757774 O\n0.122084 0.877913 0.757791 O\n",
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{
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"id": "mp-768094",
"created_at": "2022-09-04T14:48:12.992495Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.530567 0.000000 0.000000\n0.000000 10.363181 0.000000\n0.000000 5.281535 9.070580\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.260531 0.080266 0.577360 Na\n0.239469 0.080266 0.077360 Na\n0.486444 0.263506 0.741437 Na\n0.013556 0.263506 0.241437 Na\n0.986444 0.736494 0.758563 Na\n0.513556 0.736494 0.258563 Na\n0.760531 0.919734 0.922640 Na\n0.739469 0.919734 0.422640 Na\n0.753117 0.345494 0.935418 Fe\n0.746883 0.345494 0.435418 Fe\n0.253117 0.654506 0.564582 Fe\n0.246883 0.654506 0.064582 Fe\n0.251839 0.424230 0.933263 P\n0.248161 0.424230 0.433263 P\n0.751839 0.575770 0.566737 P\n0.748161 0.575770 0.066737 P\n0.756716 0.064645 0.602973 C\n0.743284 0.064645 0.102973 C\n0.256716 0.935355 0.897027 C\n0.243284 0.935355 0.397027 C\n0.262088 0.075716 0.813201 O\n0.237912 0.075716 0.313201 O\n0.733666 0.128670 0.958486 O\n0.766334 0.128670 0.458486 O\n0.739780 0.156999 0.653207 O\n0.760220 0.156999 0.153207 O\n0.061474 0.322469 0.961839 O\n0.438654 0.326194 0.946194 O\n0.061346 0.326194 0.446194 O\n0.438526 0.322469 0.461839 O\n0.742195 0.431944 0.719138 O\n0.757805 0.431944 0.219138 O\n0.248425 0.469091 0.554655 O\n0.251575 0.469091 0.054655 O\n0.748425 0.530909 0.945345 O\n0.751575 0.530909 0.445345 O\n0.242195 0.568056 0.780862 O\n0.257805 0.568056 0.280862 O\n0.561474 0.677531 0.538161 O\n0.938654 0.673806 0.553806 O\n0.938526 0.677531 0.038161 O\n0.561346 0.673806 0.053806 O\n0.239780 0.843001 0.846793 O\n0.260220 0.843001 0.346793 O\n0.233666 0.871330 0.541514 O\n0.266334 0.871330 0.041514 O\n0.762088 0.924284 0.686799 O\n0.737912 0.924284 0.186799 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.77864583793202,
"density_atomic": 0.07819197925042469,
"volume": 613.873704952152,
"volume_molar": 7.701737208509519,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.22133311,
"energy_per_atom": -7.275444439791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.96133311,
"band_gap": 2.1577,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0033189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.698000Z",
"spacegroup": 14
}
]
}