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"results": [
{
"id": "mp-1002573",
"created_at": "2022-09-04T14:46:10.529504Z",
"structure_string": "Mn2 H2 O4\n1.0\n-2.862436 -0.001948 -1.511071\n-1.438156 -4.814140 1.558095\n-0.677505 2.382442 4.089697\nMn H O\n2 2 4\ndirect\n0.563877 0.488525 0.018056 Mn\n0.063875 0.988524 0.018053 Mn\n0.321445 0.741545 0.551453 H\n0.821446 0.241544 0.551453 H\n0.431047 0.777924 0.783240 O\n0.931047 0.277925 0.783240 O\n0.682147 0.195294 0.232040 O\n0.182147 0.695293 0.232039 O\n",
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{
"id": "mp-1002574",
"created_at": "2022-09-04T14:39:36.222948Z",
"structure_string": "K4 Mn4 O8\n1.0\n5.813679 0.000229 -0.000006\n-2.907089 -6.682739 0.001130\n0.000002 -0.000036 -6.539878\nK Mn O\n4 4 8\ndirect\n0.499995 0.499985 0.000113 K\n0.999995 0.499985 0.000113 K\n0.999985 0.999975 0.499881 K\n0.499985 0.999975 0.499881 K\n0.499995 0.499985 0.500141 Mn\n0.499995 0.000002 0.999869 Mn\n0.999997 0.499987 0.500142 Mn\n0.999993 0.999998 0.999869 Mn\n0.193869 0.387746 0.341963 O\n0.693878 0.387746 0.341963 O\n0.693880 0.887753 0.158004 O\n0.193871 0.887752 0.158005 O\n0.806157 0.612304 0.658261 O\n0.306148 0.612303 0.658261 O\n0.306146 0.112299 0.841766 O\n0.806154 0.112300 0.841766 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "K-Mn-O",
"density": 3.2948299144506237,
"density_atomic": 0.06297268760054937,
"volume": 254.0784046171219,
"volume_molar": 9.563099479253387,
"formula_full": "K4 Mn4 O8",
"formula_reduced": "KMnO2",
"formula_anonymous": "ABC2",
"energy": -110.39611331,
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"updated_at": "2021-11-28T01:34:38.004000Z",
"spacegroup": 58
},
{
"id": "mp-10026",
"created_at": "2022-09-04T14:47:29.446210Z",
"structure_string": "Sc2 Te2\n1.0\n2.072241 -3.589227 0.000000\n2.072241 3.589227 0.000000\n0.000000 0.000000 6.939307\nSc Te\n2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Sc-Te",
"density": 5.551644538317359,
"density_atomic": 0.038750089154622545,
"volume": 103.22556895389324,
"volume_molar": 15.540972656785778,
"formula_full": "Sc2 Te2",
"formula_reduced": "ScTe",
"formula_anonymous": "AB",
"energy": -24.50599613,
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"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.585000Z",
"spacegroup": 194
},
{
"id": "mp-10027",
"created_at": "2022-09-04T14:43:20.606169Z",
"structure_string": "Ti2 Se2\n1.0\n1.719276 -2.977873 0.000000\n1.719276 2.977873 0.000000\n0.000000 0.000000 6.942641\nTi Se\n2 2\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Se-Ti",
"density": 5.924945168521415,
"density_atomic": 0.05626696809425189,
"volume": 71.08966655711153,
"volume_molar": 10.702799464709756,
"formula_full": "Ti2 Se2",
"formula_reduced": "TiSe",
"formula_anonymous": "AB",
"energy": -27.1761144,
"energy_per_atom": -6.7940286,
"energy_above_hull": null,
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"energy_uncorrected": -26.2321144,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.961000Z",
"spacegroup": 194
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{
"id": "mp-1003",
"created_at": "2022-09-04T14:43:34.022581Z",
"structure_string": "Tb4 Ge8\n1.0\n2.071502 -15.718990 0.000000\n2.071502 15.718990 0.000000\n0.000000 0.000000 3.996487\nTb Ge\n4 8\ndirect\n0.312830 0.687170 0.500000 Tb\n0.687170 0.312830 0.500000 Tb\n0.429305 0.570695 0.000000 Tb\n0.570695 0.429305 0.000000 Tb\n0.095200 0.904800 0.500000 Ge\n0.904800 0.095200 0.500000 Ge\n0.227518 0.772482 0.000000 Ge\n0.772482 0.227518 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.852873 0.147127 0.000000 Ge\n0.147127 0.852873 0.000000 Ge\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Ge"
],
"chemical_system": "Ge-Tb",
"density": 7.763499717786401,
"density_atomic": 0.04610657383923732,
"volume": 260.26657373937934,
"volume_molar": 13.06134951817885,
"formula_full": "Tb4 Ge8",
"formula_reduced": "TbGe2",
"formula_anonymous": "AB2",
"energy": -61.85934753,
"energy_per_atom": -5.1549456275,
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"updated_at": "2021-11-28T01:36:29.482000Z",
"spacegroup": 65
},
{
"id": "mp-10030",
"created_at": "2022-09-04T14:41:46.594245Z",
"structure_string": "Ru1 C1\n1.0\n1.467796 -2.542297 0.000000\n1.467796 2.542297 0.000000\n0.000000 0.000000 2.682825\nRu C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ru\n0.666667 0.333333 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ru",
"C"
],
"chemical_system": "C-Ru",
"density": 9.378281415452644,
"density_atomic": 0.09988854117504618,
"volume": 20.0223166388542,
"volume_molar": 6.028860457023503,
"formula_full": "Ru1 C1",
"formula_reduced": "RuC",
"formula_anonymous": "AB",
"energy": -17.20419755,
"energy_per_atom": -8.602098775,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -17.20419755,
"band_gap": 0.0,
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"total_magnetization": 3.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.561000Z",
"spacegroup": 187
},
{
"id": "mp-10032",
"created_at": "2022-09-04T14:45:36.836918Z",
"structure_string": "Ge4 Os2\n1.0\n1.566278 4.551457 0.000000\n-1.566278 4.551457 0.000000\n0.000000 3.796089 6.779816\nGe Os\n4 2\ndirect\n0.143853 0.143853 0.467844 Ge\n0.856147 0.856147 0.532156 Ge\n0.399238 0.399238 0.888532 Ge\n0.600762 0.600762 0.111468 Ge\n0.845810 0.845810 0.200958 Os\n0.154190 0.154190 0.799042 Os\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ge",
"Os"
],
"chemical_system": "Ge-Os",
"density": 11.527028501555485,
"density_atomic": 0.06207033012865921,
"volume": 96.66454145745989,
"volume_molar": 9.702124585961315,
"formula_full": "Ge4 Os2",
"formula_reduced": "Ge2Os",
"formula_anonymous": "AB2",
"energy": -41.44708353,
"energy_per_atom": -6.907847255,
"energy_above_hull": null,
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"energy_uncorrected": -41.44708353,
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"total_magnetization": 0.0025835,
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"updated_at": "2021-11-28T01:37:02.269000Z",
"spacegroup": 12
},
{
"id": "mp-10033",
"created_at": "2022-09-04T14:44:30.452126Z",
"structure_string": "Nb2 S4\n1.0\n1.681377 -2.912230 0.000000\n1.681377 2.912230 0.000000\n0.000000 0.000000 13.248997\nNb S\n2 4\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.333333 0.666667 0.368238 S\n0.666667 0.333333 0.631762 S\n0.666667 0.333333 0.868238 S\n0.333333 0.666667 0.131762 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nb",
"S"
],
"chemical_system": "Nb-S",
"density": 4.019532989371366,
"density_atomic": 0.046243157400514,
"volume": 129.74892583639433,
"volume_molar": 13.022771580759457,
"formula_full": "Nb2 S4",
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"formula_anonymous": "AB2",
"energy": -44.84344417,
"energy_per_atom": -7.473907361666666,
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"is_stable": null,
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"energy_uncorrected": -42.83144417,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:43.025000Z",
"spacegroup": 194
},
{
"id": "mp-1003311",
"created_at": "2022-09-04T14:39:24.564035Z",
"structure_string": "Ca1 Mn2 O4\n1.0\n3.267486 0.000507 0.585298\n0.597842 -5.020130 0.459401\n1.916103 -2.502191 -5.032150\nCa Mn O\n1 2 4\ndirect\n0.249942 0.250012 0.500010 Ca\n0.555044 0.531324 0.960019 Mn\n0.944851 0.968696 0.040048 Mn\n0.102605 0.781585 0.801075 O\n0.397292 0.718420 0.198939 O\n0.656770 0.274063 0.783026 O\n0.843119 0.225937 0.216998 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
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"density": 3.9017283093362485,
"density_atomic": 0.07687590579889217,
"volume": 91.05583768095093,
"volume_molar": 7.833586736205693,
"formula_full": "Ca1 Mn2 O4",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -56.98133523,
"energy_per_atom": -8.140190747142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:37.449000Z",
"spacegroup": 2
},
{
"id": "mp-1003312",
"created_at": "2022-09-04T14:43:07.134469Z",
"structure_string": "K1 Mn4 O8\n1.0\n2.916123 5.181394 0.000000\n-2.916123 5.181394 0.000000\n0.000000 3.354864 6.584813\nK Mn O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.213586 0.213586 0.349898 O\n0.734636 0.734636 0.342224 O\n0.714743 0.208710 0.354183 O\n0.208710 0.714743 0.354183 O\n0.285257 0.791290 0.645817 O\n0.791290 0.285257 0.645817 O\n0.786414 0.786414 0.650102 O\n0.265364 0.265364 0.657776 O\n",
"nsites": 13,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.228203848609785,
"density_atomic": 0.06533072149216242,
"volume": 198.98754679388594,
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"formula_full": "K1 Mn4 O8",
"formula_reduced": "KMn4O8",
"formula_anonymous": "AB4C8",
"energy": -102.53986317,
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"updated_at": "2021-11-28T01:36:04.959000Z",
"spacegroup": 12
},
{
"id": "mp-1003313",
"created_at": "2022-09-04T14:46:06.935132Z",
"structure_string": "Li4 Mn6 O12\n1.0\n-0.000064 -2.881569 0.000004\n0.548385 -0.000126 -10.331102\n7.240263 1.440929 -1.022886\nLi Mn O\n4 6 12\ndirect\n0.817597 0.036152 0.635460 Li\n0.817593 0.536156 0.635450 Li\n0.181985 0.463897 0.364443 Li\n0.181983 0.963900 0.364434 Li\n0.000041 0.000032 0.000124 Mn\n0.351091 0.774876 0.702054 Mn\n0.649030 0.225138 0.298041 Mn\n0.000134 0.500021 0.000155 Mn\n0.350994 0.274874 0.702078 Mn\n0.649009 0.725142 0.298018 Mn\n0.571148 0.059773 0.142253 O\n0.571153 0.559776 0.142252 O\n0.428826 0.440173 0.857570 O\n0.428824 0.940170 0.857565 O\n0.091084 0.335803 0.182094 O\n0.091075 0.835802 0.182084 O\n0.908967 0.164178 0.817912 O\n0.908992 0.664176 0.817910 O\n0.226771 0.133590 0.453437 O\n0.226763 0.633590 0.453420 O\n0.773282 0.366390 0.546626 O\n0.773299 0.866383 0.546619 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.264488761383858,
"density_atomic": 0.1028403875602343,
"volume": 213.92373679177797,
"volume_molar": 5.855812976660354,
"formula_full": "Li4 Mn6 O12",
"formula_reduced": "Li2Mn3O6",
"formula_anonymous": "A2B3C6",
"energy": -167.32302218,
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"total_magnetization": 2.9e-06,
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"updated_at": "2021-11-28T01:37:24.447000Z",
"spacegroup": 12
},
{
"id": "mp-1003314",
"created_at": "2022-09-04T14:46:22.998425Z",
"structure_string": "K1 Mn2 O4\n1.0\n3.052286 0.000000 0.000000\n-0.297217 5.153217 0.000000\n-0.146789 -1.731534 6.338800\nK Mn O\n1 2 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.475885 0.791066 0.844931 O\n0.033982 0.260546 0.836263 O\n0.966018 0.739454 0.163737 O\n0.524115 0.208934 0.155069 O\n",
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"density": 3.5469974939700717,
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"volume": 99.7035690292282,
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"formula_full": "K1 Mn2 O4",
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"formula_anonymous": "AB2C4",
"energy": -53.00058505,
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"updated_at": "2021-11-28T01:37:34.522000Z",
"spacegroup": 2
}
]
}