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{
"id": "mp-1185434",
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"structure_string": "Li1 Sn1 Pt2\n1.0\n0.000000 3.180555 3.180555\n3.180555 0.000000 3.180555\n3.180555 3.180555 0.000000\nLi Sn Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
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},
{
"id": "mp-1113117",
"created_at": "2022-09-04T14:41:22.597966Z",
"structure_string": "Cs3 Ga1 F6\n1.0\n0.000000 4.781309 4.781309\n4.781309 0.000000 4.781309\n4.781309 4.781309 0.000000\nCs Ga F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ga\n0.797405 0.202595 0.202595 F\n0.202595 0.202595 0.797405 F\n0.202595 0.797405 0.797405 F\n0.202595 0.797405 0.202595 F\n0.797405 0.202595 0.797405 F\n0.797405 0.797405 0.202595 F\n",
"nsites": 10,
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"elements": [
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"density": 4.424072504162475,
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"volume": 218.610204480721,
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"formula_full": "Cs3 Ga1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "mp-1210166",
"created_at": "2022-09-04T14:41:22.607413Z",
"structure_string": "Nd12 Co4 Sn2\n1.0\n-4.778357 5.075010 5.192484\n4.778357 -5.075010 5.192484\n4.778357 5.075010 -5.192484\nNd Co Sn\n12 4 2\ndirect\n0.435642 0.230909 0.204732 Nd\n0.564358 0.769091 0.795268 Nd\n0.026177 0.230909 0.795268 Nd\n0.973823 0.769091 0.204732 Nd\n0.184325 0.288542 0.472867 Nd\n0.815675 0.711458 0.527133 Nd\n0.184325 0.711458 0.895784 Nd\n0.815675 0.288542 0.104216 Nd\n0.322968 0.636589 0.313621 Nd\n0.677032 0.363411 0.686379 Nd\n0.322968 0.009347 0.686379 Nd\n0.677032 0.990653 0.313621 Nd\n0.350868 0.000000 0.350868 Co\n0.649132 0.000000 0.649132 Co\n0.108893 0.608893 0.500000 Co\n0.891107 0.391107 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
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"elements": [
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"density": 7.266432132824373,
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"volume": 503.6753005180871,
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"formula_full": "Nd12 Co4 Sn2",
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"updated_at": "2021-11-28T01:35:18.914000Z",
"spacegroup": 71
},
{
"id": "mp-1982622",
"created_at": "2022-09-04T14:41:22.630153Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.122725 -0.163904 0.265623\n2.915753 6.521663 -0.099081\n1.666364 -0.167474 16.230632\nLi Fe P O\n8 4 8 28\ndirect\n0.762224 0.330125 0.007387 Li\n0.759565 0.830421 0.507852 Li\n0.237283 0.169893 0.493068 Li\n0.243196 0.670472 0.991597 Li\n0.658863 0.269999 0.379055 Li\n0.654809 0.775925 0.879941 Li\n0.340630 0.231065 0.121351 Li\n0.344759 0.730161 0.619491 Li\n0.999222 0.483698 0.669411 Fe\n0.006909 0.016369 0.830528 Fe\n0.997010 0.982949 0.168557 Fe\n0.004091 0.517216 0.331447 Fe\n0.585231 0.456165 0.196354 P\n0.581552 0.954567 0.696990 P\n0.415038 0.044034 0.303708 P\n0.416026 0.542219 0.802473 P\n0.642893 0.773017 0.071299 P\n0.637992 0.271509 0.571879 P\n0.359161 0.727168 0.428676 P\n0.360158 0.230169 0.928806 P\n0.263552 0.506624 0.218413 O\n0.259178 0.005257 0.718493 O\n0.736647 0.993524 0.281513 O\n0.739879 0.478460 0.779386 O\n0.742075 0.415278 0.270117 O\n0.735676 0.911983 0.771161 O\n0.257423 0.085278 0.230064 O\n0.257933 0.589316 0.728923 O\n0.719325 0.279608 0.129217 O\n0.716807 0.778201 0.629539 O\n0.281181 0.220397 0.370937 O\n0.292102 0.720458 0.869077 O\n0.098318 0.672651 0.425383 O\n0.105655 0.168238 0.927931 O\n0.904434 0.826777 0.074690 O\n0.898278 0.324861 0.575270 O\n0.668574 0.130126 0.498233 O\n0.675897 0.632227 0.997163 O\n0.330132 0.372075 0.002217 O\n0.325752 0.868885 0.502507 O\n0.622651 0.652713 0.156068 O\n0.616285 0.152056 0.657181 O\n0.377871 0.847263 0.343768 O\n0.360440 0.352773 0.843802 O\n0.641563 0.544587 0.421681 O\n0.648904 0.052024 0.919952 O\n0.361397 0.956278 0.078356 O\n0.355457 0.454937 0.579088 O\n",
"nsites": 48,
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"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9592577111761322,
"density_atomic": 0.0877631688361526,
"volume": 546.9264685464182,
"volume_molar": 6.861808706158839,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.34870658,
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"updated_at": "2021-11-28T01:35:21.847000Z",
"spacegroup": 1
},
{
"id": "mp-1186299",
"created_at": "2022-09-04T14:41:22.633896Z",
"structure_string": "Nd1 As3\n1.0\n-2.094398 2.094398 5.038501\n2.094398 -2.094398 5.038501\n2.094398 2.094398 -5.038501\nNd As\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.931124460154433,
"density_atomic": 0.04524600320487701,
"volume": 88.40559865338216,
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"formula_full": "Nd1 As3",
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"total_magnetization": 1.8e-05,
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"updated_at": "2021-11-28T01:35:17.351000Z",
"spacegroup": 139
},
{
"id": "mp-863737",
"created_at": "2022-09-04T14:41:24.034663Z",
"structure_string": "Ho3 In1\n1.0\n4.824511 0.000000 0.000000\n0.000000 4.824511 0.000000\n0.000000 0.000000 4.824511\nHo In\n3 1\ndirect\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.014477026402174,
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"volume": 112.29486640928455,
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"formula_full": "Ho3 In1",
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"spacegroup": 221
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{
"id": "mp-1174831",
"created_at": "2022-09-04T14:41:22.514348Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.914516 0.000000 0.000000\n1.457258 10.399876 2.070493\n0.000000 0.063977 8.369288\nLi Mn Co O\n8 2 4 14\ndirect\n0.426951 0.146096 0.214517 Li\n0.280536 0.438927 0.653663 Li\n0.148877 0.702245 0.058462 Li\n0.003769 0.992462 0.503065 Li\n0.853660 0.292681 0.928016 Li\n0.711281 0.577439 0.356289 Li\n0.575960 0.848082 0.780693 Li\n0.713977 0.572048 0.853746 Li\n0.000597 0.998807 0.001753 Mn\n0.856103 0.287795 0.423855 Mn\n0.574528 0.850946 0.297720 Co\n0.428244 0.143511 0.714023 Co\n0.281346 0.437308 0.115556 Co\n0.146219 0.707562 0.595291 Co\n0.437523 0.124953 0.974978 O\n0.294903 0.410195 0.398041 O\n0.141520 0.716960 0.807960 O\n0.004797 0.990407 0.236112 O\n0.862763 0.274474 0.663817 O\n0.719064 0.561872 0.114414 O\n0.572314 0.855372 0.530114 O\n0.420344 0.159312 0.455167 O\n0.289795 0.420411 0.906719 O\n0.136276 0.727450 0.324091 O\n0.993967 0.012066 0.765989 O\n0.852122 0.295755 0.194681 O\n0.709675 0.580650 0.600128 O\n0.562892 0.874215 0.031140 O\n",
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"volume": 253.2921144540395,
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 8
},
{
"id": "mp-1026851",
"created_at": "2022-09-04T14:41:22.518659Z",
"structure_string": "K1 Mg14 Nb1\n1.0\n6.531397 0.000000 0.000000\n-3.265698 5.656355 -0.000000\n-0.000000 0.000000 10.206431\nK Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.173426 0.836713 0.125000 Mg\n0.165878 0.832938 0.625000 Mg\n0.663287 0.326574 0.125000 Mg\n0.667062 0.334122 0.625000 Mg\n0.663287 0.836713 0.125000 Mg\n0.667062 0.832938 0.625000 Mg\n0.333289 0.166711 0.390355 Mg\n0.333289 0.166711 0.859645 Mg\n0.333289 0.666579 0.390355 Mg\n0.333289 0.666579 0.859645 Mg\n0.833421 0.166711 0.390355 Mg\n0.833421 0.166711 0.859645 Mg\n0.833333 0.666667 0.372066 Mg\n0.833333 0.666667 0.877934 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
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"elements": [
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],
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"volume": 377.0653670163382,
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"formula_full": "K1 Mg14 Nb1",
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{
"id": "mp-695830",
"created_at": "2022-09-04T14:41:22.523836Z",
"structure_string": "Na8 Cu4 H16 O16\n1.0\n6.734280 0.000000 0.000000\n0.000000 6.739453 0.000000\n0.000000 0.000000 9.061770\nNa Cu H O\n8 4 16 16\ndirect\n0.791525 0.001487 0.748931 Na\n0.208475 0.998513 0.248931 Na\n0.291525 0.498513 0.248931 Na\n0.708475 0.501487 0.748931 Na\n0.496121 0.751593 0.498175 Na\n0.503879 0.248407 0.998175 Na\n0.996121 0.748407 0.998175 Na\n0.003879 0.251593 0.498175 Na\n0.496935 0.763861 0.999362 Cu\n0.503065 0.236139 0.499362 Cu\n0.996935 0.736139 0.499362 Cu\n0.003065 0.263861 0.999362 Cu\n0.538456 0.090411 0.255925 H\n0.461544 0.909589 0.755925 H\n0.038456 0.409589 0.755925 H\n0.961544 0.590411 0.255925 H\n0.160959 0.745610 0.737452 H\n0.839041 0.254390 0.237452 H\n0.660959 0.754390 0.237452 H\n0.339041 0.245610 0.737452 H\n0.235483 0.989855 0.595119 H\n0.764517 0.010145 0.095119 H\n0.735483 0.510145 0.095119 H\n0.264517 0.489855 0.595119 H\n0.250507 0.999863 0.904271 H\n0.749493 0.000137 0.404271 H\n0.750507 0.500137 0.404271 H\n0.249493 0.499863 0.904271 H\n0.484524 0.767489 0.777000 O\n0.515476 0.232511 0.277000 O\n0.984524 0.732511 0.277000 O\n0.015476 0.267489 0.777000 O\n0.520679 0.789746 0.220312 O\n0.479321 0.210254 0.720312 O\n0.020679 0.710254 0.720312 O\n0.979321 0.289746 0.220312 O\n0.698226 0.551299 0.995678 O\n0.301774 0.448701 0.495678 O\n0.198226 0.948701 0.495678 O\n0.801774 0.051299 0.995678 O\n0.284780 0.963195 0.005976 O\n0.715220 0.036805 0.505976 O\n0.784780 0.536805 0.505976 O\n0.215220 0.463195 0.005976 O\n",
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"formula_full": "Na8 Cu4 H16 O16",
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{
"id": "mp-1228924",
"created_at": "2022-09-04T14:41:22.529045Z",
"structure_string": "Al1 Cr3 Si1 Mo3\n1.0\n-0.000977 4.774251 -0.000977\n0.000977 -0.000977 4.774251\n4.774251 -0.000977 0.000977\nAl Cr Si Mo\n1 3 1 3\ndirect\n0.492370 0.507630 0.507630 Al\n0.500841 0.751673 0.001851 Cr\n0.248327 0.001851 0.499159 Cr\n0.998149 0.499159 0.751673 Cr\n0.007494 0.992506 0.992506 Si\n0.499746 0.246223 0.000705 Mo\n0.753777 0.000705 0.500254 Mo\n0.999294 0.500254 0.246223 Mo\n",
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"elements": [
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],
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"volume": 108.82174573692616,
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"formula_full": "Al1 Cr3 Si1 Mo3",
"formula_reduced": "AlCr3SiMo3",
"formula_anonymous": "ABC3D3",
"energy": -72.33561157,
"energy_per_atom": -9.04195144625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.33561157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.152000Z",
"spacegroup": 146
},
{
"id": "mp-1212202",
"created_at": "2022-09-04T14:41:15.716132Z",
"structure_string": "Mn8 Cr12 N8 O48\n1.0\n10.400628 0.000000 0.000000\n0.000000 10.400628 0.000000\n0.000000 0.000000 10.400628\nMn Cr N O\n8 12 8 48\ndirect\n0.336715 0.336715 0.336715 Mn\n0.163285 0.663285 0.836715 Mn\n0.663285 0.836715 0.163285 Mn\n0.836715 0.163285 0.663285 Mn\n0.602345 0.602345 0.602345 Mn\n0.897655 0.397655 0.102345 Mn\n0.397655 0.102345 0.897655 Mn\n0.102345 0.897655 0.397655 Mn\n0.018863 0.210479 0.375062 Cr\n0.481137 0.789521 0.875062 Cr\n0.981137 0.710479 0.124938 Cr\n0.375062 0.018863 0.210479 Cr\n0.518863 0.289521 0.624938 Cr\n0.875062 0.481137 0.789521 Cr\n0.124938 0.981137 0.710479 Cr\n0.624938 0.518863 0.289521 Cr\n0.210479 0.375062 0.018863 Cr\n0.710479 0.124938 0.981137 Cr\n0.289521 0.624938 0.518863 Cr\n0.789521 0.875062 0.481137 Cr\n0.047146 0.047146 0.047146 N\n0.452854 0.952854 0.547146 N\n0.952854 0.547146 0.452854 N\n0.547146 0.452854 0.952854 N\n0.818307 0.818307 0.818307 N\n0.681693 0.181693 0.318307 N\n0.181693 0.318307 0.681693 N\n0.318307 0.681693 0.181693 N\n0.014006 0.052987 0.331687 O\n0.485994 0.947013 0.831687 O\n0.985994 0.552987 0.168313 O\n0.331687 0.014006 0.052987 O\n0.514006 0.447013 0.668313 O\n0.831687 0.485994 0.947013 O\n0.168313 0.985994 0.552987 O\n0.668313 0.514006 0.447013 O\n0.052987 0.331687 0.014006 O\n0.552987 0.168313 0.985994 O\n0.447013 0.668313 0.514006 O\n0.947013 0.831687 0.485994 O\n0.269843 0.488935 0.437191 O\n0.230157 0.511065 0.937191 O\n0.730157 0.988935 0.062809 O\n0.437191 0.269843 0.488935 O\n0.769843 0.011065 0.562809 O\n0.937191 0.230157 0.511065 O\n0.062809 0.730157 0.988935 O\n0.562809 0.769843 0.011065 O\n0.488935 0.437191 0.269843 O\n0.988935 0.062809 0.730157 O\n0.011065 0.562809 0.769843 O\n0.511065 0.937191 0.230157 O\n0.047275 0.801757 0.238805 O\n0.452725 0.198243 0.738805 O\n0.952725 0.301757 0.261195 O\n0.238805 0.047275 0.801757 O\n0.547275 0.698243 0.761195 O\n0.738805 0.452725 0.198243 O\n0.261195 0.952725 0.301757 O\n0.761195 0.547275 0.698243 O\n0.801757 0.238805 0.047275 O\n0.301757 0.261195 0.952725 O\n0.698243 0.761195 0.547275 O\n0.198243 0.738805 0.452725 O\n0.171548 0.250517 0.398236 O\n0.328452 0.749483 0.898236 O\n0.828452 0.750517 0.101764 O\n0.398236 0.171548 0.250517 O\n0.671548 0.249483 0.601764 O\n0.898236 0.328452 0.749483 O\n0.101764 0.828452 0.750517 O\n0.601764 0.671548 0.249483 O\n0.250517 0.398236 0.171548 O\n0.750517 0.101764 0.828452 O\n0.249483 0.601764 0.671548 O\n0.749483 0.898236 0.328452 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-Mn-N-O",
"density": 2.8684746154125014,
"density_atomic": 0.0675514853086583,
"volume": 1125.0677857450282,
"volume_molar": 8.914890224076423,
"formula_full": "Mn8 Cr12 N8 O48",
"formula_reduced": "Mn2Cr3(NO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -565.6191725,
"energy_per_atom": -7.442357532894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.3111725,
"band_gap": 0.0782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.1372167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.234000Z",
"spacegroup": 198
}
]
}