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{
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{
"id": "mp-1100551",
"created_at": "2022-09-04T14:46:02.288245Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.087262 0.000000 0.000000\n1.133615 5.170931 0.000000\n0.384451 1.007731 11.312231\nLi Mn O\n9 7 16\ndirect\n0.266725 0.079115 0.936867 Li\n0.738180 0.184411 0.819633 Li\n0.254080 0.322966 0.687490 Li\n0.261820 0.815589 0.180367 Li\n0.733275 0.920885 0.063133 Li\n0.250041 0.564890 0.437672 Li\n0.745920 0.677034 0.312510 Li\n0.749959 0.435110 0.562328 Li\n0.500000 0.500000 0.000000 Li\n0.000579 0.608888 0.879958 Mn\n0.999421 0.391112 0.120042 Mn\n0.496325 0.732210 0.758307 Mn\n0.995490 0.869893 0.627647 Mn\n0.500000 0.000000 0.500000 Mn\n0.004510 0.130107 0.372353 Mn\n0.503675 0.267790 0.241693 Mn\n0.104934 0.684971 0.031311 O\n0.639602 0.833377 0.896787 O\n0.118495 0.917082 0.788210 O\n0.138370 0.469404 0.267942 O\n0.653166 0.590238 0.152041 O\n0.136326 0.209942 0.523710 O\n0.640711 0.334590 0.394457 O\n0.636898 0.083279 0.647048 O\n0.346834 0.409762 0.847959 O\n0.861630 0.530596 0.732058 O\n0.359289 0.665410 0.605543 O\n0.360398 0.166623 0.103213 O\n0.895066 0.315029 0.968689 O\n0.363102 0.916721 0.352952 O\n0.881505 0.082918 0.211790 O\n0.863674 0.790058 0.476290 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9230080173108104,
"density_atomic": 0.10753475891171227,
"volume": 297.5782000522501,
"volume_molar": 5.600180649444029,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.05552285,
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"energy_uncorrected": -206.38752285,
"band_gap": 0.8566000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.848000Z",
"spacegroup": 2
},
{
"id": "mp-7879",
"created_at": "2022-09-04T14:46:02.339618Z",
"structure_string": "Sr1 Ag2 Ge2\n1.0\n-2.253144 2.253144 5.465857\n2.253144 -2.253144 5.465857\n2.253144 2.253144 -5.465857\nSr Ag Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.613801 0.613801 0.000000 Ge\n0.386199 0.386199 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Ag",
"Ge"
],
"chemical_system": "Ag-Ge-Sr",
"density": 6.711930494871234,
"density_atomic": 0.045047827400339545,
"volume": 110.9931441435578,
"volume_molar": 13.368326748549494,
"formula_full": "Sr1 Ag2 Ge2",
"formula_reduced": "Sr(AgGe)2",
"formula_anonymous": "AB2C2",
"energy": -18.30510377,
"energy_per_atom": -3.661020754,
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"energy_uncorrected": -18.30510377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.676000Z",
"spacegroup": 139
},
{
"id": "mp-1183907",
"created_at": "2022-09-04T14:46:02.382794Z",
"structure_string": "Cs6 Si2\n1.0\n4.768459 -8.259214 0.000000\n4.768459 8.259214 0.000000\n0.000000 0.000000 5.930425\nCs Si\n6 2\ndirect\n0.191160 0.382321 0.250000 Cs\n0.617679 0.808840 0.250000 Cs\n0.191160 0.808840 0.250000 Cs\n0.808840 0.617679 0.750000 Cs\n0.382321 0.191160 0.750000 Cs\n0.808840 0.191160 0.750000 Cs\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Si"
],
"chemical_system": "Cs-Si",
"density": 3.034399839433146,
"density_atomic": 0.017126057647085118,
"volume": 467.1244348731719,
"volume_molar": 35.16361374052118,
"formula_full": "Cs6 Si2",
"formula_reduced": "Cs3Si",
"formula_anonymous": "AB3",
"energy": -12.94342556,
"energy_per_atom": -1.617928195,
"energy_above_hull": null,
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"energy_uncorrected": -13.08542556,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0516174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.924000Z",
"spacegroup": 194
},
{
"id": "mp-1328967",
"created_at": "2022-09-04T14:46:02.433085Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n-3.542397 3.542397 6.230471\n3.542397 -3.542397 6.230471\n3.542397 3.542397 -6.230471\nCa Mn S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.875000 0.125000 0.750000 Mn\n0.674834 0.892918 0.781916 S\n0.107082 0.888998 0.781916 S\n0.107082 0.325166 0.218084 S\n0.075166 0.357082 0.718084 S\n0.638998 0.357082 0.281916 S\n0.642918 0.361002 0.718084 S\n0.111002 0.892918 0.218084 S\n0.642918 0.924834 0.281916 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"S"
],
"chemical_system": "Ca-Mn-S",
"density": 2.954492425449091,
"density_atomic": 0.04476645480676348,
"volume": 312.7341680379128,
"volume_molar": 13.452351288470028,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
"energy": -89.94258532,
"energy_per_atom": -6.424470380000001,
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"energy_uncorrected": -85.91858532,
"band_gap": 0.4626000000000001,
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"is_magnetic": true,
"total_magnetization": 16.0003811,
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"updated_at": "2021-11-28T01:37:15.888000Z",
"spacegroup": 141
},
{
"id": "mp-1666754",
"created_at": "2022-09-04T14:46:02.786178Z",
"structure_string": "Li12 Mn10 Co2 O24\n1.0\n5.049244 -0.261956 0.253494\n2.289884 4.505496 0.335691\n1.100929 0.952489 20.237577\nLi Mn Co O\n12 10 2 24\ndirect\n0.371016 0.036814 0.379290 Li\n0.372053 0.041541 0.881166 Li\n0.627822 0.958535 0.118880 Li\n0.629116 0.963039 0.620670 Li\n0.040500 0.712039 0.379970 Li\n0.037105 0.707682 0.881147 Li\n0.962783 0.292391 0.118895 Li\n0.959727 0.287894 0.619989 Li\n0.236730 0.681192 0.122863 Li\n0.286904 0.632452 0.620133 Li\n0.713383 0.367352 0.379809 Li\n0.763005 0.319032 0.877177 Li\n0.503549 0.997548 0.249284 Mn\n0.496252 0.002582 0.750710 Mn\n0.333202 0.332033 0.499873 Mn\n0.330720 0.330424 0.000002 Mn\n0.669185 0.669493 0.000096 Mn\n0.667195 0.667776 0.500014 Mn\n0.171656 0.661046 0.251270 Mn\n0.163293 0.669308 0.750634 Mn\n0.836664 0.330742 0.249350 Mn\n0.828130 0.339105 0.748746 Mn\n0.000047 0.999892 0.000092 Co\n0.000079 0.000021 0.499948 Co\n0.190058 0.940468 0.306382 O\n0.181873 0.945960 0.807767 O\n0.818073 0.054081 0.192256 O\n0.809759 0.059667 0.693583 O\n0.051457 0.313691 0.443727 O\n0.049812 0.319743 0.943040 O\n0.950117 0.680267 0.057031 O\n0.948744 0.686210 0.556208 O\n0.147123 0.392323 0.193324 O\n0.143407 0.394949 0.693148 O\n0.856397 0.605214 0.306825 O\n0.852800 0.607708 0.806691 O\n0.282011 0.012059 0.057035 O\n0.277371 0.013136 0.556236 O\n0.722925 0.986793 0.443700 O\n0.717851 0.987899 0.943028 O\n0.524759 0.271200 0.306120 O\n0.520780 0.275905 0.806761 O\n0.479095 0.724127 0.193271 O\n0.475096 0.728996 0.693855 O\n0.383167 0.654256 0.443415 O\n0.336173 0.695616 0.952110 O\n0.663844 0.304247 0.047994 O\n0.617170 0.345589 0.556491 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.007360907970702,
"density_atomic": 0.10210258587893599,
"volume": 470.11541957335004,
"volume_molar": 5.8981275627441105,
"formula_full": "Li12 Mn10 Co2 O24",
"formula_reduced": "Li6Mn5CoO12",
"formula_anonymous": "AB5C6D12",
"energy": -345.15542818,
"energy_per_atom": -7.190738087083333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:16.027000Z",
"spacegroup": 2
},
{
"id": "mp-1218447",
"created_at": "2022-09-04T14:46:02.020410Z",
"structure_string": "Sr2 V1 Mo1 O6\n1.0\n4.041735 0.000000 0.000000\n0.000000 4.041735 0.000000\n0.000000 0.000000 7.839012\nSr V Mo O\n2 1 1 6\ndirect\n0.500000 0.500000 0.234640 Sr\n0.500000 0.500000 0.765360 Sr\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.241481 O\n0.000000 0.000000 0.758519 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"V",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr-V",
"density": 5.421891947072949,
"density_atomic": 0.07809136251298354,
"volume": 128.0551353978155,
"volume_molar": 7.711660504065035,
"formula_full": "Sr2 V1 Mo1 O6",
"formula_reduced": "Sr2VMoO6",
"formula_anonymous": "ABC2D6",
"energy": -80.28822289000001,
"energy_per_atom": -8.028822289,
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"total_magnetization": 2.9982965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.036000Z",
"spacegroup": 123
},
{
"id": "mp-1026624",
"created_at": "2022-09-04T14:46:02.065621Z",
"structure_string": "Rb1 Mg14 B1\n1.0\n6.392240 0.000000 0.000000\n-3.196120 5.535842 -0.000000\n0.000000 0.000000 10.687990\nRb Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.174402 0.837200 0.125000 Mg\n0.156085 0.828042 0.625000 Mg\n0.662800 0.325598 0.125000 Mg\n0.671958 0.343915 0.625000 Mg\n0.662800 0.837200 0.125000 Mg\n0.671958 0.828042 0.625000 Mg\n0.330060 0.169940 0.405706 Mg\n0.330060 0.169940 0.844294 Mg\n0.330060 0.660120 0.405706 Mg\n0.330060 0.660120 0.844294 Mg\n0.839880 0.169940 0.405706 Mg\n0.839880 0.169940 0.844294 Mg\n0.833333 0.666667 0.365758 Mg\n0.833333 0.666667 0.884242 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
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"density": 1.9166777384198164,
"density_atomic": 0.042304560264736266,
"volume": 378.2098170947563,
"volume_molar": 14.235204720990481,
"formula_full": "Rb1 Mg14 B1",
"formula_reduced": "RbMg14B",
"formula_anonymous": "ABC14",
"energy": -24.80941504,
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"updated_at": "2021-11-28T01:37:20.689000Z",
"spacegroup": 187
},
{
"id": "mp-1025824",
"created_at": "2022-09-04T14:46:02.106032Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n1.615563 -2.798238 0.000000\n1.615563 2.798238 0.000000\n0.000000 0.000000 29.672123\nMo W Se S\n1 2 2 4\ndirect\n0.000000 0.000000 0.115617 Mo\n0.000000 0.000000 0.578334 W\n0.333333 0.666667 0.346998 W\n0.333333 0.666667 0.058130 Se\n0.333333 0.666667 0.173084 Se\n0.000000 0.000000 0.399464 S\n0.333333 0.666667 0.525865 S\n0.333333 0.666667 0.630810 S\n0.000000 0.000000 0.294539 S\n",
"nsites": 9,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.640955123741409,
"density_atomic": 0.03354712793158862,
"volume": 268.27930004480135,
"volume_molar": 17.95128564293409,
"formula_full": "Mo1 W2 Se2 S4",
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"formula_anonymous": "AB2C2D4",
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"updated_at": "2021-11-28T01:37:18.782000Z",
"spacegroup": 156
},
{
"id": "mp-1037288",
"created_at": "2022-09-04T14:46:02.111839Z",
"structure_string": "Mg30 Cr1 Cu1 O32\n1.0\n8.532542 0.000000 0.000000\n0.000000 8.532542 0.000000\n0.000000 0.000000 8.522749\nMg Cr Cu O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245508 0.245508 0.000000 Mg\n0.754492 0.245508 0.000000 Mg\n0.245508 0.754492 0.000000 Mg\n0.754492 0.754492 0.000000 Mg\n0.248836 0.248836 0.500000 Mg\n0.751164 0.248836 0.500000 Mg\n0.248836 0.751164 0.500000 Mg\n0.751164 0.751164 0.500000 Mg\n0.247121 0.000000 0.247972 Mg\n0.752879 0.000000 0.247972 Mg\n0.247675 0.500000 0.250849 Mg\n0.752325 0.500000 0.250849 Mg\n0.247121 0.000000 0.752028 Mg\n0.752879 0.000000 0.752028 Mg\n0.247675 0.500000 0.749151 Mg\n0.752325 0.500000 0.749151 Mg\n0.000000 0.247121 0.247972 Mg\n0.500000 0.247675 0.250849 Mg\n0.000000 0.752879 0.247972 Mg\n0.500000 0.752325 0.250849 Mg\n0.000000 0.247121 0.752028 Mg\n0.500000 0.247675 0.749151 Mg\n0.000000 0.752879 0.752028 Mg\n0.500000 0.752325 0.749151 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.261842 O\n0.500000 0.000000 0.250536 O\n0.000000 0.500000 0.250536 O\n0.500000 0.500000 0.243201 O\n0.000000 0.000000 0.738158 O\n0.500000 0.000000 0.749464 O\n0.000000 0.500000 0.749464 O\n0.500000 0.500000 0.756799 O\n0.250633 0.250633 0.249336 O\n0.749367 0.250633 0.249336 O\n0.250633 0.749367 0.249336 O\n0.749367 0.749367 0.249336 O\n0.250633 0.250633 0.750664 O\n0.749367 0.250633 0.750664 O\n0.250633 0.749367 0.750664 O\n0.749367 0.749367 0.750664 O\n0.264845 0.000000 0.000000 O\n0.735155 0.000000 0.000000 O\n0.258785 0.500000 0.000000 O\n0.741215 0.500000 0.000000 O\n0.252507 0.000000 0.500000 O\n0.747493 0.000000 0.500000 O\n0.252752 0.500000 0.500000 O\n0.747248 0.500000 0.500000 O\n0.000000 0.264845 0.000000 O\n0.500000 0.258785 0.000000 O\n0.000000 0.735155 0.000000 O\n0.500000 0.741215 0.000000 O\n0.000000 0.252507 0.500000 O\n0.500000 0.252752 0.500000 O\n0.000000 0.747493 0.500000 O\n0.500000 0.747248 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Cr",
"Cu",
"O"
],
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"density": 3.6306775481909304,
"density_atomic": 0.10314386617759774,
"volume": 620.492544751056,
"volume_molar": 5.838583507846029,
"formula_full": "Mg30 Cr1 Cu1 O32",
"formula_reduced": "Mg30CrCuO32",
"formula_anonymous": "ABC30D32",
"energy": -408.74293748,
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"spacegroup": 123
},
{
"id": "mp-1178065",
"created_at": "2022-09-04T14:46:02.120134Z",
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},
{
"id": "mp-1207904",
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{
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}