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{
"id": "mp-754266",
"created_at": "2022-09-04T14:46:56.845718Z",
"structure_string": "Li8 Ti1 S6\n1.0\n6.403306 -3.360275 0.000000\n6.403306 3.360275 0.000000\n4.639927 0.000000 5.546607\nLi Ti S\n8 1 6\ndirect\n0.516644 0.897203 0.227528 Li\n0.772472 0.483356 0.102797 Li\n0.102797 0.772472 0.483356 Li\n0.658565 0.658565 0.658565 Li\n0.341435 0.341435 0.341435 Li\n0.897203 0.227528 0.516644 Li\n0.227528 0.516644 0.897203 Li\n0.483356 0.102797 0.772472 Li\n0.000000 0.000000 0.000000 Ti\n0.378080 0.764202 0.088387 S\n0.911612 0.621920 0.235798 S\n0.235798 0.911613 0.621920 S\n0.764202 0.088388 0.378080 S\n0.088387 0.378080 0.764202 S\n0.621920 0.235798 0.911613 S\n",
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{
"id": "mp-754267",
"created_at": "2022-09-04T14:42:26.896499Z",
"structure_string": "Li2 Mn1 Cu3 O8\n1.0\n5.065030 -2.936800 0.000000\n5.065030 2.936800 0.000000\n3.362218 0.000000 4.793205\nLi Mn Cu O\n2 1 3 8\ndirect\n0.127879 0.127879 0.127879 Li\n0.872121 0.872121 0.872121 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.267579 0.267579 0.267579 O\n0.269654 0.269654 0.715230 O\n0.715230 0.269654 0.269654 O\n0.269654 0.715230 0.269654 O\n0.730346 0.284770 0.730346 O\n0.284770 0.730346 0.730346 O\n0.730346 0.730346 0.284770 O\n0.732421 0.732421 0.732421 O\n",
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"elements": [
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"volume": 142.59765801878666,
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"formula_full": "Li2 Mn1 Cu3 O8",
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},
{
"id": "mp-754268",
"created_at": "2022-09-04T14:42:14.051027Z",
"structure_string": "Li3 Cu4 Te1 O8\n1.0\n3.239606 4.968185 0.000000\n-3.239606 4.968185 0.000000\n0.000000 4.050882 5.183963\nLi Cu Te O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Te\n0.747459 0.747459 0.798332 O\n0.278911 0.714129 0.216263 O\n0.714129 0.278911 0.216263 O\n0.252541 0.252541 0.201668 O\n0.251137 0.251137 0.691623 O\n0.721089 0.285871 0.783737 O\n0.285871 0.721089 0.783737 O\n0.748863 0.748863 0.308377 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Li-O-Te",
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"formula_full": "Li3 Cu4 Te1 O8",
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},
{
"id": "mp-754269",
"created_at": "2022-09-04T14:43:47.359759Z",
"structure_string": "Nd6 Sb2 O14\n1.0\n3.811095 -5.486574 0.000000\n3.811095 5.486574 0.000000\n0.000000 0.000000 7.739498\nNd Sb O\n6 2 14\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.518242 0.063328 0.250000 Nd\n0.936672 0.481758 0.750000 Nd\n0.481758 0.936672 0.750000 Nd\n0.063328 0.518242 0.250000 Nd\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.439496 0.186817 0.532751 O\n0.813183 0.560504 0.467249 O\n0.439496 0.186817 0.967249 O\n0.813183 0.560504 0.032751 O\n0.560504 0.813183 0.467249 O\n0.186817 0.439496 0.532751 O\n0.560504 0.813183 0.032751 O\n0.186817 0.439496 0.967249 O\n0.151837 0.887946 0.250000 O\n0.112054 0.848163 0.750000 O\n0.848163 0.112054 0.750000 O\n0.887946 0.151837 0.250000 O\n0.420396 0.420396 0.250000 O\n0.579604 0.579604 0.750000 O\n",
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"volume": 323.66355785828694,
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"formula_full": "Nd6 Sb2 O14",
"formula_reduced": "Nd3SbO7",
"formula_anonymous": "AB3C7",
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},
{
"id": "mp-754270",
"created_at": "2022-09-04T14:43:40.689996Z",
"structure_string": "V2 O3 F3\n1.0\n2.663459 1.410413 -4.298179\n2.605472 4.671214 -0.038728\n2.599171 -1.438352 4.249990\nV O F\n2 3 3\ndirect\n0.991008 0.977613 0.016335 V\n0.998765 0.456404 0.509683 V\n0.067946 0.260766 0.813173 O\n0.924509 0.265841 0.250500 O\n0.931170 0.759225 0.174315 O\n0.491740 0.262240 0.660654 F\n0.084718 0.751094 0.739371 F\n0.510144 0.766818 0.335972 F\n",
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"elements": [
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],
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"density": 3.2635468748126217,
"density_atomic": 0.0760010818121683,
"volume": 105.26165956126093,
"volume_molar": 7.923756631363915,
"formula_full": "V2 O3 F3",
"formula_reduced": "V2(OF)3",
"formula_anonymous": "A2B3C3",
"energy": -59.87768726,
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"spacegroup": 1
},
{
"id": "mp-754271",
"created_at": "2022-09-04T14:39:58.915345Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.795100 0.000001 0.053929\n0.000001 4.683570 0.000006\n0.109087 0.000012 9.727365\nMn O F\n6 4 8\ndirect\n0.965290 0.977246 0.008165 Mn\n0.999978 0.999957 0.333327 Mn\n0.034775 0.022792 0.658485 Mn\n0.499987 0.499991 0.833327 Mn\n0.534713 0.477153 0.158509 Mn\n0.465300 0.522791 0.508165 Mn\n0.193408 0.828541 0.499989 O\n0.306587 0.328548 0.666680 O\n0.693407 0.671463 0.999991 O\n0.806585 0.171466 0.166678 O\n0.217970 0.771397 0.170230 F\n0.185184 0.805813 0.845557 F\n0.282023 0.271404 0.996438 F\n0.314805 0.305806 0.321115 F\n0.685181 0.694197 0.345558 F\n0.717975 0.728618 0.670229 F\n0.782021 0.228610 0.496439 F\n0.814810 0.194206 0.821113 F\n",
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"elements": [
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"formula_full": "Mn6 O4 F8",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "mp-754272",
"created_at": "2022-09-04T14:41:20.428845Z",
"structure_string": "Cs4 Ba4 O6\n1.0\n7.870424 0.000000 0.000000\n0.000000 7.677684 0.000000\n0.000000 3.562643 6.838766\nCs Ba O\n4 4 6\ndirect\n0.350551 0.076588 0.176313 Cs\n0.149449 0.576588 0.176313 Cs\n0.850551 0.423412 0.823687 Cs\n0.649449 0.923412 0.823687 Cs\n0.625830 0.438073 0.327965 Ba\n0.125830 0.061927 0.672035 Ba\n0.874170 0.938073 0.327965 Ba\n0.374170 0.561927 0.672035 Ba\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.910895 0.247759 0.390936 O\n0.410895 0.252241 0.609064 O\n0.589105 0.747759 0.390936 O\n0.089105 0.752241 0.609064 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.729249476637108,
"density_atomic": 0.033878324918550314,
"volume": 413.2435719197616,
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"formula_full": "Cs4 Ba4 O6",
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"spacegroup": 14
},
{
"id": "mp-754273",
"created_at": "2022-09-04T14:48:25.931643Z",
"structure_string": "Li3 Co1 Cu4 O8\n1.0\n2.829563 5.329108 0.000000\n-2.829563 5.329108 0.000000\n0.000000 2.711200 4.838123\nLi Co Cu O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.294724 0.294724 0.237806 O\n0.242872 0.703496 0.771887 O\n0.703496 0.242872 0.771887 O\n0.794024 0.794024 0.241450 O\n0.205976 0.205976 0.758550 O\n0.296504 0.757128 0.228113 O\n0.757128 0.296504 0.228113 O\n0.705276 0.705276 0.762194 O\n",
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"formula_full": "Li3 Co1 Cu4 O8",
"formula_reduced": "Li3Co(CuO2)4",
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"spacegroup": 12
},
{
"id": "mp-754274",
"created_at": "2022-09-04T14:40:58.437181Z",
"structure_string": "Mn2 V4 O12\n1.0\n-1.509484 1.361958 5.612324\n6.975457 0.000440 -0.102612\n-0.714697 6.941139 0.102098\nMn V O\n2 4 12\ndirect\n0.750520 0.090300 0.090695 Mn\n0.250546 0.909617 0.908825 Mn\n0.755120 0.212329 0.614785 V\n0.255083 0.385437 0.787870 V\n0.744712 0.614556 0.212216 V\n0.244702 0.787768 0.385150 V\n0.638601 0.047877 0.805639 O\n0.138568 0.194462 0.952240 O\n0.861645 0.805432 0.047737 O\n0.361547 0.952152 0.194307 O\n0.774984 0.095358 0.390775 O\n0.724820 0.390358 0.095512 O\n0.274980 0.609536 0.904742 O\n0.224744 0.904726 0.609227 O\n0.549453 0.367495 0.646634 O\n0.049524 0.353607 0.632692 O\n0.950157 0.646445 0.367485 O\n0.450293 0.632545 0.353470 O\n",
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"elements": [
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"density": 3.1121269604558544,
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"volume": 269.7918494167114,
"volume_molar": 9.026247183823111,
"formula_full": "Mn2 V4 O12",
"formula_reduced": "MnV2O6",
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"energy": -156.01758455,
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"spacegroup": 15
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{
"id": "mp-754275",
"created_at": "2022-09-04T14:45:20.665797Z",
"structure_string": "Li4 Mn3 Co5 O16\n1.0\n2.861737 4.922853 0.000000\n-2.861737 4.922853 0.000000\n0.000000 0.029630 9.230998\nLi Mn Co O\n4 3 5 16\ndirect\n0.669667 0.669667 0.897742 Li\n0.006178 0.006178 0.999220 Li\n0.008727 0.008727 0.495203 Li\n0.332320 0.332320 0.394627 Li\n0.830288 0.830288 0.213287 Mn\n0.663069 0.173436 0.713564 Mn\n0.173436 0.663069 0.713564 Mn\n0.831220 0.338749 0.209575 Co\n0.665412 0.665412 0.481046 Co\n0.338749 0.831220 0.209575 Co\n0.173558 0.173558 0.714175 Co\n0.334515 0.334515 0.983702 Co\n0.834281 0.333964 0.599980 O\n0.520963 0.520963 0.336385 O\n0.666373 0.666373 0.106549 O\n0.000892 0.000892 0.307440 O\n0.003505 0.003505 0.810763 O\n0.333964 0.834281 0.599980 O\n0.956321 0.518593 0.339647 O\n0.518593 0.956321 0.339647 O\n0.167386 0.167386 0.105625 O\n0.838044 0.838044 0.599218 O\n0.479131 0.045007 0.842703 O\n0.045007 0.479131 0.842703 O\n0.337520 0.337520 0.606080 O\n0.669084 0.171673 0.101276 O\n0.482413 0.482413 0.842514 O\n0.171673 0.669084 0.101276 O\n",
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"formula_full": "Li4 Mn3 Co5 O16",
"formula_reduced": "Li4Mn3Co5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -197.06687525,
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"spacegroup": 8
},
{
"id": "mp-754276",
"created_at": "2022-09-04T14:46:21.638634Z",
"structure_string": "Mn2 Cr2 O8\n1.0\n-2.819214 -4.292406 -0.000052\n-2.819252 4.292431 0.000068\n0.000020 -0.000094 -6.688766\nMn Cr O\n2 2 8\ndirect\n0.000000 0.000003 0.499997 Mn\n0.999997 0.000000 0.999999 Mn\n0.643653 0.356358 0.750012 Cr\n0.356268 0.643723 0.249994 Cr\n0.755643 0.244355 0.550485 O\n0.244373 0.755626 0.449545 O\n0.755656 0.244344 0.949537 O\n0.244372 0.755631 0.050442 O\n0.782761 0.718958 0.749999 O\n0.718949 0.782714 0.249998 O\n0.217283 0.281047 0.249994 O\n0.281046 0.217240 0.749999 O\n",
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"formula_full": "Mn2 Cr2 O8",
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.7985536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0033856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.669000Z",
"spacegroup": 63
},
{
"id": "mp-754277",
"created_at": "2022-09-04T14:40:13.221480Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.989861 0.000000 0.000000\n-0.922833 5.927548 0.000000\n-0.954287 -1.071647 5.857932\nLi Fe O F\n3 4 3 9\ndirect\n0.694560 0.416280 0.875323 Li\n0.858799 0.655405 0.384444 Li\n0.610470 0.151027 0.337711 Li\n0.391860 0.835772 0.644071 Fe\n0.144922 0.359473 0.619933 Fe\n0.320176 0.576582 0.124648 Fe\n0.999054 0.011610 0.004917 Fe\n0.197423 0.584519 0.406926 O\n0.405020 0.597215 0.820539 O\n0.106075 0.309196 0.938403 O\n0.065543 0.884504 0.698721 F\n0.304728 0.930514 0.122111 F\n0.607527 0.827014 0.425559 F\n0.380274 0.159576 0.568362 F\n0.885346 0.705459 0.055911 F\n0.572536 0.406140 0.181551 F\n0.825210 0.419651 0.597754 F\n0.674796 0.040338 0.875136 F\n0.955682 0.129726 0.317981 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6980190915434776,
"density_atomic": 0.09135187194092888,
"volume": 207.98698041224623,
"volume_molar": 6.592246696262682,
"formula_full": "Li3 Fe4 O3 F9",
"formula_reduced": "Li3Fe4(OF3)3",
"formula_anonymous": "A3B3C4D9",
"energy": -119.14967694,
"energy_per_atom": -6.271035628421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.90667693999998,
"band_gap": 1.9361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0044658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.176000Z",
"spacegroup": 1
}
]
}