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{
"id": "mp-1207560",
"created_at": "2022-09-04T14:40:16.061214Z",
"structure_string": "Zr12 Mn2 Cl28\n1.0\n6.564699 -7.430943 0.000000\n6.564699 7.430943 0.000000\n0.000000 0.000000 11.994460\nZr Mn Cl\n12 2 28\ndirect\n0.951807 0.193142 0.121669 Zr\n0.048193 0.806858 0.878331 Zr\n0.548193 0.306858 0.621669 Zr\n0.693142 0.451807 0.378331 Zr\n0.451807 0.693142 0.378331 Zr\n0.306858 0.548193 0.621669 Zr\n0.806858 0.048193 0.878331 Zr\n0.193142 0.951807 0.121669 Zr\n0.350831 0.350831 0.393367 Zr\n0.649169 0.649169 0.606633 Zr\n0.149169 0.149169 0.893367 Zr\n0.850831 0.850831 0.106633 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.291156 0.533632 0.256621 Cl\n0.708844 0.466368 0.743379 Cl\n0.208844 0.966368 0.756621 Cl\n0.033632 0.791156 0.243379 Cl\n0.791156 0.033632 0.243379 Cl\n0.966368 0.208844 0.756621 Cl\n0.466368 0.708844 0.743379 Cl\n0.533632 0.291156 0.256621 Cl\n0.117734 0.359918 0.010840 Cl\n0.882266 0.640082 0.989160 Cl\n0.382266 0.140082 0.510840 Cl\n0.859918 0.617734 0.489160 Cl\n0.617734 0.859918 0.489160 Cl\n0.140082 0.382266 0.510840 Cl\n0.640082 0.882266 0.989160 Cl\n0.359918 0.117734 0.010840 Cl\n0.902788 0.402788 0.250000 Cl\n0.097212 0.597212 0.750000 Cl\n0.597212 0.097212 0.750000 Cl\n0.402788 0.902788 0.250000 Cl\n0.753109 0.246891 0.000000 Cl\n0.246891 0.753109 0.000000 Cl\n0.746891 0.253109 0.500000 Cl\n0.253109 0.746891 0.500000 Cl\n0.154282 0.154282 0.260028 Cl\n0.845718 0.845718 0.739972 Cl\n0.345718 0.345718 0.760028 Cl\n0.654282 0.654282 0.239972 Cl\n",
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"formula_full": "Zr12 Mn2 Cl28",
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"spacegroup": 64
},
{
"id": "mp-28580",
"created_at": "2022-09-04T14:40:16.065371Z",
"structure_string": "Y4 N2 Cl6\n1.0\n1.924703 8.238872 0.000000\n-1.924703 8.238872 0.000000\n0.000000 5.681717 9.168667\nY N Cl\n4 2 6\ndirect\n0.863158 0.863158 0.292438 Y\n0.136842 0.136842 0.707562 Y\n0.583837 0.583837 0.044311 Y\n0.416163 0.416163 0.955689 Y\n0.423832 0.423832 0.157373 N\n0.576168 0.576168 0.842627 N\n0.046329 0.046329 0.250480 Cl\n0.953671 0.953671 0.749520 Cl\n0.666921 0.666921 0.486707 Cl\n0.333079 0.333079 0.513293 Cl\n0.780082 0.780082 0.113672 Cl\n0.219918 0.219918 0.886328 Cl\n",
"nsites": 12,
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"elements": [
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"N",
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],
"chemical_system": "Cl-N-Y",
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"density_atomic": 0.04126801424253796,
"volume": 290.7821037735012,
"volume_molar": 14.592756328441263,
"formula_full": "Y4 N2 Cl6",
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"formula_anonymous": "AB2C3",
"energy": -83.36831672000001,
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"updated_at": "2021-11-28T01:34:55.897000Z",
"spacegroup": 12
},
{
"id": "mp-672259",
"created_at": "2022-09-04T14:40:16.067231Z",
"structure_string": "Al1 Fe2 Mo1\n1.0\n0.000000 2.930360 2.930360\n2.930360 0.000000 2.930360\n2.930360 2.930360 0.000000\nAl Fe Mo\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"formula_full": "Al1 Fe2 Mo1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-1275013",
"created_at": "2022-09-04T14:40:16.069545Z",
"structure_string": "Li8 Ti2 Co6 O16\n1.0\n-1.591315 5.705009 -0.085774\n3.460603 0.995176 7.526346\n5.122304 1.672864 -2.522718\nLi Ti Co O\n8 2 6 16\ndirect\n0.998303 0.501737 0.997114 Li\n0.501641 0.998260 0.502850 Li\n0.498624 0.504359 0.002561 Li\n0.001324 0.995544 0.497502 Li\n0.749879 0.250069 0.249893 Li\n0.250025 0.750008 0.749960 Li\n0.249966 0.249993 0.250079 Li\n0.749998 0.750004 0.750026 Li\n0.504294 0.491829 0.511683 Ti\n0.995723 0.008182 0.988348 Ti\n0.749999 0.749987 0.249977 Co\n0.250013 0.249996 0.750038 Co\n0.249994 0.749997 0.249979 Co\n0.493593 0.999227 0.003166 Co\n0.006439 0.500767 0.496826 Co\n0.750036 0.249982 0.749991 Co\n0.482648 0.767659 0.012360 O\n0.006607 0.273633 0.513757 O\n0.493433 0.226413 0.986374 O\n0.017367 0.732353 0.487564 O\n0.506415 0.264203 0.494754 O\n0.990511 0.758553 0.022241 O\n0.509468 0.741436 0.477675 O\n0.993623 0.235810 0.005311 O\n0.257508 0.503714 0.275551 O\n0.747117 0.994553 0.777186 O\n0.739330 0.517333 0.253175 O\n0.225044 0.994456 0.754870 O\n0.752923 0.505456 0.722808 O\n0.242514 0.996291 0.224438 O\n0.274906 0.505549 0.745098 O\n0.760738 0.982646 0.246848 O\n",
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"elements": [
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"O"
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"chemical_system": "Co-Li-O-Ti",
"density": 4.301491910566845,
"density_atomic": 0.10894819770384098,
"volume": 293.717571051401,
"volume_molar": 5.52752673924012,
"formula_full": "Li8 Ti2 Co6 O16",
"formula_reduced": "Li4TiCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -219.53898614,
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"updated_at": "2021-11-28T01:35:00.426000Z",
"spacegroup": 2
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{
"id": "mp-554145",
"created_at": "2022-09-04T14:40:16.095320Z",
"structure_string": "Na6 Sr2 P2 C2 O14\n1.0\n7.089615 0.000000 0.000000\n0.000000 5.383086 0.000000\n0.000000 0.042932 9.283510\nNa Sr P C O\n6 2 2 2 14\ndirect\n0.702545 0.502735 0.168184 Na\n0.982080 0.988995 0.016340 Na\n0.202545 0.497265 0.831816 Na\n0.977091 0.523604 0.480110 Na\n0.477091 0.476396 0.519890 Na\n0.482080 0.011005 0.983660 Na\n0.763403 0.017778 0.685056 Sr\n0.263403 0.982222 0.314944 Sr\n0.233475 0.998525 0.670084 P\n0.733475 0.001475 0.329916 P\n0.745954 0.512176 0.855606 C\n0.245954 0.487824 0.144394 C\n0.924600 0.925649 0.260152 O\n0.255741 0.778043 0.563627 O\n0.724841 0.712735 0.931562 O\n0.656572 0.773604 0.414421 O\n0.424600 0.074351 0.739848 O\n0.090627 0.917428 0.788640 O\n0.745569 0.524354 0.714832 O\n0.268501 0.701753 0.080463 O\n0.224841 0.287265 0.068438 O\n0.768501 0.298247 0.919537 O\n0.245569 0.475646 0.285168 O\n0.156572 0.226396 0.585579 O\n0.590627 0.082572 0.211360 O\n0.755741 0.221957 0.436373 O\n",
"nsites": 26,
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"formula_full": "Na6 Sr2 P2 C2 O14",
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},
{
"id": "mp-1029062",
"created_at": "2022-09-04T14:40:16.094875Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.626938 -2.817939 0.000000\n1.626938 2.817939 0.000000\n0.000000 0.000000 36.923039\nMo W Se S\n1 3 4 4\ndirect\n0.666667 0.333333 0.281799 Mo\n0.333333 0.666667 0.093922 W\n0.333333 0.666667 0.469653 W\n0.666667 0.333333 0.657556 W\n0.333333 0.666667 0.703850 Se\n0.666667 0.333333 0.423361 Se\n0.666667 0.333333 0.515926 Se\n0.333333 0.666667 0.611259 Se\n0.333333 0.666667 0.323683 S\n0.666667 0.333333 0.051950 S\n0.666667 0.333333 0.135889 S\n0.333333 0.666667 0.239899 S\n",
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"density": 5.353855984728324,
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"formula_full": "Mo1 W3 Se4 S4",
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"spacegroup": 156
},
{
"id": "mp-1209340",
"created_at": "2022-09-04T14:40:16.081256Z",
"structure_string": "Rb4 Re4 O8\n1.0\n-3.289329 3.289329 6.642672\n3.289329 -3.289329 6.642672\n3.289329 3.289329 -6.642672\nRb Re O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Rb\n0.375000 0.625000 0.750000 Rb\n0.375000 0.625000 0.250000 Rb\n0.375000 0.125000 0.750000 Rb\n0.375000 0.125000 0.250000 Re\n0.875000 0.125000 0.750000 Re\n0.875000 0.125000 0.250000 Re\n0.875000 0.625000 0.750000 Re\n0.141654 0.318375 0.176721 O\n0.141654 0.964933 0.823279 O\n0.068375 0.391654 0.676721 O\n0.608346 0.931625 0.323279 O\n0.714933 0.391654 0.323279 O\n0.608346 0.285067 0.676721 O\n0.681625 0.858346 0.823279 O\n0.035067 0.858346 0.176721 O\n",
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{
"id": "mp-1174136",
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"structure_string": "Li4 Mn3 Co1 O8\n1.0\n1.441100 9.972768 0.000000\n-1.441100 9.972768 0.000000\n0.000000 0.998505 5.361314\nLi Mn Co O\n4 3 1 8\ndirect\n0.377101 0.377101 0.890143 Li\n0.125756 0.125756 0.643930 Li\n0.874244 0.874244 0.356070 Li\n0.622899 0.622899 0.109857 Li\n0.752072 0.752072 0.748996 Mn\n0.500000 0.500000 0.500000 Mn\n0.247928 0.247928 0.251004 Mn\n0.000000 0.000000 0.000000 Co\n0.440529 0.440529 0.172753 O\n0.192871 0.192871 0.911528 O\n0.946628 0.946628 0.690192 O\n0.690214 0.690214 0.415055 O\n0.309786 0.309786 0.584945 O\n0.053372 0.053372 0.309808 O\n0.807129 0.807129 0.088472 O\n0.559471 0.559471 0.827247 O\n",
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"formula_full": "Li4 Mn3 Co1 O8",
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{
"id": "mp-1207625",
"created_at": "2022-09-04T14:40:16.089877Z",
"structure_string": "Yb4 Ce4 O12\n1.0\n5.746749 0.000000 0.000000\n0.000000 5.937703 0.000000\n0.000000 0.000000 8.450438\nYb Ce O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.015781 0.452478 0.250000 Ce\n0.984219 0.547522 0.750000 Ce\n0.515781 0.047522 0.750000 Ce\n0.484219 0.952478 0.250000 Ce\n0.328651 0.173688 0.082419 O\n0.671349 0.826312 0.917581 O\n0.828651 0.326312 0.917581 O\n0.671349 0.826312 0.582419 O\n0.171349 0.673688 0.082419 O\n0.328651 0.173688 0.417581 O\n0.171349 0.673688 0.417581 O\n0.828651 0.326312 0.582419 O\n0.659770 0.596163 0.250000 O\n0.340230 0.403837 0.750000 O\n0.159770 0.903837 0.750000 O\n0.840230 0.096163 0.250000 O\n",
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{
"id": "mp-1022633",
"created_at": "2022-09-04T14:40:16.090629Z",
"structure_string": "Na2 Y2 Mg12\n1.0\n5.236662 0.000000 0.000000\n0.000000 6.790210 0.000000\n0.000000 0.000000 11.531913\nNa Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.834324 Na\n0.500000 0.000000 0.334324 Na\n0.500000 0.500000 0.335117 Y\n0.500000 0.000000 0.835117 Y\n0.500000 0.255540 0.080960 Mg\n0.500000 0.744460 0.080960 Mg\n0.000000 0.249941 0.920334 Mg\n0.000000 0.750059 0.920334 Mg\n0.000000 0.500000 0.164351 Mg\n0.000000 0.500000 0.663622 Mg\n0.500000 0.755540 0.580960 Mg\n0.500000 0.244460 0.580960 Mg\n0.000000 0.749941 0.420334 Mg\n0.000000 0.250059 0.420334 Mg\n0.000000 0.000000 0.664351 Mg\n0.000000 0.000000 0.163622 Mg\n",
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{
"id": "mp-14435",
"created_at": "2022-09-04T14:40:16.101348Z",
"structure_string": "K6 Ge2 Se6\n1.0\n6.551314 4.596248 0.000000\n-6.551314 4.596248 0.000000\n0.000000 3.877689 7.667802\nK Ge Se\n6 2 6\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.789231 0.789231 0.682657 K\n0.210769 0.210769 0.317343 K\n0.663025 0.336975 0.500000 K\n0.336975 0.663025 0.500000 K\n0.883579 0.883579 0.151705 Ge\n0.116421 0.116421 0.848295 Ge\n0.630462 0.630462 0.133184 Se\n0.369538 0.369538 0.866816 Se\n0.751420 0.050356 0.302405 Se\n0.949644 0.248580 0.697595 Se\n0.248580 0.949644 0.697595 Se\n0.050356 0.751420 0.302405 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Ge",
"Se"
],
"chemical_system": "Ge-K-Se",
"density": 3.069629150400067,
"density_atomic": 0.030317632261122284,
"volume": 461.7774857686645,
"volume_molar": 19.863492993555678,
"formula_full": "K6 Ge2 Se6",
"formula_reduced": "K3GeSe3",
"formula_anonymous": "AB3C3",
"energy": -53.63476869,
"energy_per_atom": -3.8310549064285717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.80276869,
"band_gap": 1.8279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.019000Z",
"spacegroup": 12
},
{
"id": "mp-1192315",
"created_at": "2022-09-04T14:40:14.996274Z",
"structure_string": "La6 Al2 Fe2 S14\n1.0\n5.112910 -8.855820 0.000000\n5.112910 8.855820 0.000000\n0.000000 0.000000 5.995378\nLa Al Fe S\n6 2 2 14\ndirect\n0.233405 0.375626 0.256249 La\n0.624374 0.857779 0.256249 La\n0.142221 0.766595 0.256249 La\n0.766595 0.624374 0.756249 La\n0.375626 0.142221 0.756249 La\n0.857779 0.233405 0.756249 La\n0.333333 0.666667 0.836674 Al\n0.666667 0.333333 0.336674 Al\n0.000000 0.000000 0.478649 Fe\n0.000000 0.000000 0.978649 Fe\n0.143065 0.232107 0.714859 S\n0.767893 0.910958 0.714859 S\n0.089042 0.856935 0.714859 S\n0.856935 0.767893 0.214859 S\n0.232107 0.089042 0.214859 S\n0.910958 0.143065 0.214859 S\n0.099846 0.519333 0.980955 S\n0.480667 0.580513 0.980955 S\n0.419487 0.900154 0.980955 S\n0.900154 0.480667 0.480955 S\n0.519333 0.419487 0.480955 S\n0.580513 0.099846 0.480955 S\n0.333333 0.666667 0.466890 S\n0.666667 0.333333 0.966890 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Al",
"Fe",
"S"
],
"chemical_system": "Al-Fe-La-S",
"density": 4.4286660650973815,
"density_atomic": 0.0442046287294163,
"volume": 542.9295684600789,
"volume_molar": 13.623326183469384,
"formula_full": "La6 Al2 Fe2 S14",
"formula_reduced": "La3AlFeS7",
"formula_anonymous": "ABC3D7",
"energy": -158.7824956,
"energy_per_atom": -6.615937316666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.7404956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.120000Z",
"spacegroup": 173
}
]
}