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{
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{
"id": "mp-766406",
"created_at": "2022-09-04T14:39:06.911139Z",
"structure_string": "Li12 V4 Si12 O36\n1.0\n5.375572 0.000000 0.000000\n0.000000 11.799326 0.000000\n0.000000 0.000000 12.739113\nLi V Si O\n12 4 12 36\ndirect\n0.829218 0.937667 0.000000 Li\n0.180287 0.602600 0.000000 Li\n0.841159 0.141806 0.000000 Li\n0.326263 0.400630 0.000000 Li\n0.326559 0.833513 0.753603 Li\n0.673441 0.333513 0.746397 Li\n0.170782 0.437667 0.500000 Li\n0.673737 0.900630 0.500000 Li\n0.158841 0.641806 0.500000 Li\n0.819713 0.102600 0.500000 Li\n0.673441 0.333513 0.253603 Li\n0.326559 0.833513 0.246397 Li\n0.873404 0.044321 0.773566 V\n0.126596 0.544321 0.726434 V\n0.126596 0.544321 0.273566 V\n0.873404 0.044321 0.226434 V\n0.350616 0.164164 0.886711 Si\n0.639631 0.537463 0.883034 Si\n0.836883 0.762939 0.811147 Si\n0.163117 0.262939 0.688853 Si\n0.360369 0.037463 0.616966 Si\n0.649384 0.664164 0.613289 Si\n0.649384 0.664164 0.386711 Si\n0.360369 0.037463 0.383034 Si\n0.163117 0.262939 0.311147 Si\n0.836883 0.762939 0.188853 Si\n0.639631 0.537463 0.116966 Si\n0.350616 0.164164 0.113289 Si\n0.724724 0.484816 0.000000 O\n0.364210 0.238901 0.000000 O\n0.089918 0.096138 0.890683 O\n0.604718 0.093856 0.878130 O\n0.692288 0.674893 0.891666 O\n0.340151 0.513556 0.873920 O\n0.813024 0.476728 0.796024 O\n0.344515 0.265837 0.796247 O\n0.837098 0.890056 0.855914 O\n0.108655 0.708965 0.786839 O\n0.891345 0.208965 0.713161 O\n0.162902 0.390056 0.644086 O\n0.655485 0.765837 0.703753 O\n0.186976 0.976728 0.703976 O\n0.659849 0.013556 0.626080 O\n0.307712 0.174893 0.608334 O\n0.395282 0.593856 0.621870 O\n0.910082 0.596138 0.609317 O\n0.635790 0.738901 0.500000 O\n0.275276 0.984816 0.500000 O\n0.910082 0.596138 0.390683 O\n0.395282 0.593856 0.378130 O\n0.307712 0.174893 0.391666 O\n0.659849 0.013556 0.373920 O\n0.186976 0.976728 0.296024 O\n0.655485 0.765837 0.296247 O\n0.162902 0.390056 0.355914 O\n0.891345 0.208965 0.286839 O\n0.108655 0.708965 0.213161 O\n0.837098 0.890056 0.144086 O\n0.344515 0.265837 0.203753 O\n0.813024 0.476728 0.203976 O\n0.340151 0.513556 0.126080 O\n0.692288 0.674893 0.108334 O\n0.604718 0.093856 0.121870 O\n0.089918 0.096138 0.109317 O\n",
"nsites": 64,
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"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.4662202128085826,
"density_atomic": 0.07920614939662043,
"volume": 808.0180704091993,
"volume_molar": 7.60312274473092,
"formula_full": "Li12 V4 Si12 O36",
"formula_reduced": "Li3V(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -484.55685052,
"energy_per_atom": -7.571200789375,
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"formation_energy": null,
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"energy_uncorrected": -453.02485052,
"band_gap": 1.9627,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.99998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.444000Z",
"spacegroup": 31
},
{
"id": "mp-541747",
"created_at": "2022-09-04T14:39:39.486335Z",
"structure_string": "Mg2 Ge2 H24 O12 F12\n1.0\n9.741860 0.000000 0.000000\n0.000000 6.676953 0.000000\n0.000000 1.531125 8.423745\nMg Ge H O F\n2 2 24 12 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.771718 0.249590 0.966138 H\n0.271718 0.750410 0.533862 H\n0.228282 0.750410 0.033862 H\n0.728282 0.249590 0.466138 H\n0.889329 0.363650 0.856486 H\n0.389329 0.636350 0.643514 H\n0.110671 0.636350 0.143514 H\n0.610671 0.363650 0.356486 H\n0.226589 0.255903 0.972161 H\n0.726589 0.744097 0.527839 H\n0.773411 0.744097 0.027839 H\n0.273411 0.255903 0.472161 H\n0.169786 0.252309 0.798978 H\n0.669786 0.747691 0.701022 H\n0.830214 0.747691 0.201022 H\n0.330214 0.252309 0.298978 H\n0.940760 0.036184 0.682466 H\n0.440760 0.963816 0.817534 H\n0.059240 0.963816 0.317534 H\n0.559240 0.036184 0.182466 H\n0.971870 0.801248 0.741121 H\n0.471870 0.198752 0.758879 H\n0.028130 0.198752 0.258879 H\n0.528130 0.801248 0.241121 H\n0.870264 0.249014 0.942652 O\n0.370264 0.750986 0.557348 O\n0.129736 0.750986 0.057348 O\n0.629736 0.249014 0.442652 O\n0.165019 0.183769 0.910243 O\n0.665019 0.816231 0.589757 O\n0.834981 0.816231 0.089757 O\n0.334981 0.183769 0.410243 O\n0.969025 0.934452 0.774052 O\n0.469025 0.065548 0.725948 O\n0.030975 0.065548 0.225948 O\n0.530975 0.934452 0.274052 O\n0.944718 0.550294 0.694512 F\n0.444718 0.449706 0.805488 F\n0.055282 0.449706 0.305488 F\n0.555282 0.550294 0.194512 F\n0.904565 0.258869 0.532628 F\n0.404565 0.741131 0.967372 F\n0.095435 0.741131 0.467372 F\n0.595435 0.258869 0.032628 F\n0.153297 0.366857 0.591643 F\n0.653297 0.633143 0.908357 F\n0.846703 0.633143 0.408357 F\n0.346703 0.366857 0.091643 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Ge",
"H",
"O",
"F"
],
"chemical_system": "F-Ge-H-Mg-O",
"density": 1.9336650751897182,
"density_atomic": 0.09490256024223324,
"volume": 547.930423239089,
"volume_molar": 6.345604106600326,
"formula_full": "Mg2 Ge2 H24 O12 F12",
"formula_reduced": "MgGeH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -273.43081155,
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"energy_uncorrected": -259.64281155,
"band_gap": 4.5983,
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"updated_at": "2021-11-28T01:34:40.199000Z",
"spacegroup": 14
},
{
"id": "mp-1021514",
"created_at": "2022-09-04T14:39:39.953007Z",
"structure_string": "Na2 Ge4 P6 O24\n1.0\n7.617478 -4.175230 0.000000\n7.617478 4.175230 0.000000\n5.328985 0.000000 6.860061\nNa Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.354670 0.354670 0.354670 Ge\n0.145330 0.145330 0.145330 Ge\n0.854670 0.854670 0.854670 Ge\n0.645330 0.645330 0.645330 Ge\n0.464543 0.750000 0.035457 P\n0.035457 0.464543 0.750000 P\n0.535457 0.250000 0.964543 P\n0.964543 0.535457 0.250000 P\n0.750000 0.035457 0.464543 P\n0.250000 0.964543 0.535457 P\n0.430821 0.777969 0.559069 O\n0.559069 0.430821 0.777969 O\n0.777969 0.559069 0.430821 O\n0.069179 0.940931 0.722031 O\n0.722031 0.069179 0.940931 O\n0.940931 0.722031 0.069179 O\n0.569179 0.222031 0.440931 O\n0.440931 0.569179 0.222031 O\n0.222031 0.440931 0.569179 O\n0.930821 0.059069 0.277969 O\n0.277969 0.930821 0.059069 O\n0.059069 0.277969 0.930821 O\n0.986172 0.359235 0.228688 O\n0.359235 0.228689 0.986172 O\n0.228688 0.986172 0.359235 O\n0.140765 0.513828 0.271312 O\n0.513828 0.271311 0.140765 O\n0.271312 0.140765 0.513828 O\n0.013828 0.640765 0.771311 O\n0.640765 0.771311 0.013828 O\n0.771312 0.013828 0.640765 O\n0.859235 0.486172 0.728689 O\n0.486172 0.728689 0.859235 O\n0.728689 0.859235 0.486172 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-Na-O-P",
"density": 3.4490853123552205,
"density_atomic": 0.08249980359400376,
"volume": 436.36467520774255,
"volume_molar": 7.2995819355353,
"formula_full": "Na2 Ge4 P6 O24",
"formula_reduced": "NaGe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -261.47060996,
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"energy_uncorrected": -244.98260996,
"band_gap": 3.1872,
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"updated_at": "2021-11-28T01:34:37.401000Z",
"spacegroup": 167
},
{
"id": "mp-1195375",
"created_at": "2022-09-04T14:39:40.008631Z",
"structure_string": "Na54 Yb18 Si36 O126\n1.0\n0.000927 0.001606 -13.982241\n-8.253109 -14.294805 0.002197\n-8.252109 14.294228 -0.001099\nNa Yb Si O\n54 18 36 126\ndirect\n0.263793 0.342015 0.339430 Na\n0.263827 0.997375 0.657937 Na\n0.263756 0.660640 0.002560 Na\n0.763793 0.002586 0.660570 Na\n0.763826 0.339438 0.342063 Na\n0.763756 0.658080 0.997440 Na\n0.095783 0.232140 0.452693 Na\n0.095728 0.220630 0.767897 Na\n0.095788 0.547480 0.779518 Na\n0.595783 0.779448 0.547307 Na\n0.595728 0.452733 0.232103 Na\n0.595788 0.767962 0.220482 Na\n0.080172 0.543839 0.107730 Na\n0.080196 0.563970 0.456181 Na\n0.080160 0.892206 0.436063 Na\n0.580172 0.436109 0.892270 Na\n0.580196 0.107789 0.543819 Na\n0.580160 0.456143 0.563937 Na\n0.246166 0.004348 0.325498 Na\n0.246100 0.321173 0.995615 Na\n0.246010 0.674507 0.678946 Na\n0.746166 0.678850 0.674502 Na\n0.746100 0.325558 0.004385 Na\n0.746010 0.995561 0.321054 Na\n0.421452 0.233026 0.109444 Na\n0.421446 0.876445 0.767028 Na\n0.421510 0.890468 0.123555 Na\n0.921452 0.123582 0.890556 Na\n0.921446 0.109418 0.232972 Na\n0.921510 0.766913 0.876445 Na\n0.098565 0.216679 0.104099 Na\n0.098668 0.887299 0.783420 Na\n0.098620 0.895807 0.112426 Na\n0.598565 0.112581 0.895901 Na\n0.598668 0.103879 0.216580 Na\n0.598620 0.783380 0.887574 Na\n0.417236 0.554247 0.110647 Na\n0.417173 0.556412 0.445780 Na\n0.417165 0.889345 0.443536 Na\n0.917236 0.443599 0.889353 Na\n0.917173 0.110632 0.554220 Na\n0.917165 0.445810 0.556464 Na\n0.414967 0.241547 0.439618 Na\n0.414988 0.198047 0.758476 Na\n0.415011 0.560467 0.802002 Na\n0.914967 0.801929 0.560382 Na\n0.914988 0.439571 0.241524 Na\n0.915011 0.758465 0.197998 Na\n0.002571 0.333383 0.666732 Na\n0.502571 0.666651 0.333268 Na\n0.508250 0.333338 0.666700 Na\n0.008250 0.666638 0.333300 Na\n0.497753 0.999910 0.000007 Na\n0.997753 0.999903 0.999993 Na\n0.499586 0.007558 0.328325 Yb\n0.499551 0.320778 0.992423 Yb\n0.499560 0.671622 0.679212 Yb\n0.999586 0.679233 0.671675 Yb\n0.999551 0.328355 0.007577 Yb\n0.999560 0.992410 0.320788 Yb\n0.016070 0.339887 0.345726 Yb\n0.016081 0.005839 0.660065 Yb\n0.016158 0.654343 0.994130 Yb\n0.516070 0.994161 0.654274 Yb\n0.516081 0.345774 0.339935 Yb\n0.516158 0.660213 0.005870 Yb\n0.246872 0.333318 0.666643 Yb\n0.746872 0.666675 0.333357 Yb\n0.254893 0.666672 0.333320 Yb\n0.754893 0.333352 0.666680 Yb\n0.247225 0.999911 0.999954 Yb\n0.747225 0.999957 0.000046 Yb\n0.149222 0.119865 0.230717 Si\n0.149315 0.110846 0.880085 Si\n0.149276 0.769222 0.889172 Si\n0.649222 0.889148 0.769283 Si\n0.649315 0.230761 0.119915 Si\n0.649276 0.880050 0.110828 Si\n0.366654 0.127356 0.219261 Si\n0.366608 0.091890 0.872597 Si\n0.366723 0.780734 0.908176 Si\n0.866654 0.908095 0.780739 Si\n0.866608 0.219293 0.127403 Si\n0.866723 0.872558 0.091824 Si\n0.147066 0.105230 0.545214 Si\n0.147243 0.440037 0.894721 Si\n0.147209 0.454729 0.559978 Si\n0.647066 0.560015 0.454786 Si\n0.647243 0.545317 0.105279 Si\n0.647209 0.894750 0.440022 Si\n0.361184 0.109715 0.543368 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"id": "mp-1226387",
"created_at": "2022-09-04T14:39:47.286724Z",
"structure_string": "Cs12 Sn2 Bi6 O1\n1.0\n6.822444 -11.816819 0.000000\n6.822444 11.816819 0.000000\n0.000000 0.000000 6.592175\nCs Sn Bi O\n12 2 6 1\ndirect\n0.902296 0.451148 0.249450 Cs\n0.548852 0.451148 0.249450 Cs\n0.548852 0.097704 0.249450 Cs\n0.097704 0.548852 0.750550 Cs\n0.451148 0.548852 0.750550 Cs\n0.451148 0.902296 0.750550 Cs\n0.222268 0.111134 0.276574 Cs\n0.888866 0.111134 0.276574 Cs\n0.888866 0.777732 0.276574 Cs\n0.777732 0.888866 0.723426 Cs\n0.111134 0.888866 0.723426 Cs\n0.111134 0.222268 0.723426 Cs\n0.666667 0.333333 0.750793 Sn\n0.333333 0.666667 0.249207 Sn\n0.576999 0.788500 0.249082 Bi\n0.211500 0.788500 0.249082 Bi\n0.211500 0.423001 0.249082 Bi\n0.423001 0.211500 0.750918 Bi\n0.788500 0.211500 0.750918 Bi\n0.788500 0.576999 0.750918 Bi\n0.000000 0.000000 0.500000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Cs",
"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-Cs-O-Sn",
"density": 4.846352682016382,
"density_atomic": 0.019756954886411243,
"volume": 1062.916837171285,
"volume_molar": 30.481118141045133,
"formula_full": "Cs12 Sn2 Bi6 O1",
"formula_reduced": "Cs12Sn2Bi6O",
"formula_anonymous": "AB2C6D12",
"energy": -56.89609489,
"energy_per_atom": -2.709337851904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.20909489,
"band_gap": 0.1996000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.566000Z",
"spacegroup": 164
}
]
}