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{
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"results": [
{
"id": "jvasp-15729",
"created_at": "2022-09-04T14:36:57.751251Z",
"updated_at": "2022-09-04T14:36:57.751278Z",
"structure_string": "Mn3 Pt1 N1\n1.0\n3.781684 0.000000 -0.000000\n-0.000000 3.781684 -0.000000\n0.000000 0.000000 3.781684\nMn Pt N\n3 1 1\ndirect\n0.000000 0.499999 0.499999 Mn\n0.499999 0.499999 0.000000 Mn\n0.499999 0.000000 0.499999 Mn\n0.000000 0.000000 0.000000 Pt\n0.499999 0.499999 0.499999 N\n",
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{
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"created_at": "2022-09-04T14:37:28.723140Z",
"updated_at": "2022-09-04T14:37:28.723168Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.209526 -0.059381 -0.031121\n-2.288042 5.264983 -0.022638\n-0.066570 -2.564509 8.736989\nLi Mn B O\n2 4 4 12\ndirect\n0.254190 0.673088 0.189309 Li\n0.745811 0.326912 0.810691 Li\n0.760068 0.744335 0.398663 Mn\n0.277341 0.752014 0.870275 Mn\n0.722660 0.247985 0.129725 Mn\n0.239933 0.255664 0.601337 Mn\n0.780088 0.744342 0.054033 B\n0.274239 0.741640 0.530111 B\n0.725762 0.258360 0.469889 B\n0.219913 0.255658 0.945967 B\n0.622200 0.282067 0.606945 O\n0.141003 0.332790 0.825325 O\n0.664195 0.359349 0.358464 O\n0.887604 0.704721 0.919106 O\n0.112397 0.295279 0.080894 O\n0.566700 0.838822 0.070626 O\n0.858998 0.667209 0.174675 O\n0.377800 0.717932 0.393055 O\n0.088950 0.863106 0.559064 O\n0.911051 0.136894 0.440936 O\n0.335806 0.640651 0.641536 O\n0.433301 0.161177 0.929374 O\n",
"nsites": 22,
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"elements": [
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"B",
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],
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"density_atomic": 0.09245422218186598,
"volume": 237.95560095377763,
"volume_molar": 6.513646016245633,
"formula_full": "Li2 Mn4 B4 O12",
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"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-45531",
"created_at": "2022-09-04T14:37:10.291189Z",
"updated_at": "2022-09-04T14:37:10.291203Z",
"structure_string": "Ca2 Ho2 Mn4 O12\n1.0\n5.271271 0.000000 0.000000\n0.000000 5.471409 0.000000\n0.000000 0.000000 7.500296\nCa Ho Mn O\n2 2 4 12\ndirect\n0.488504 0.697012 0.000000 Ca\n0.988503 0.302988 0.500000 Ca\n0.016563 0.184823 0.000000 Ho\n0.516563 0.815178 0.500000 Ho\n0.000635 0.745583 0.749878 Mn\n0.000635 0.745583 0.250123 Mn\n0.500635 0.254417 0.249878 Mn\n0.500635 0.254417 0.750123 Mn\n0.791747 0.039638 0.705311 O\n0.696292 0.551795 0.701140 O\n0.696292 0.551795 0.298861 O\n0.598810 0.272484 0.000000 O\n0.418784 0.223390 0.500000 O\n0.196292 0.448205 0.798861 O\n0.291747 0.960363 0.794690 O\n0.196292 0.448205 0.201140 O\n0.791747 0.039638 0.294690 O\n0.098810 0.727517 0.500000 O\n0.291747 0.960363 0.205310 O\n0.918784 0.776610 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Ho-Mn-O",
"density": 6.308150169960264,
"density_atomic": 0.09245641886231355,
"volume": 216.3181339500514,
"volume_molar": 6.513491257938722,
"formula_full": "Ca2 Ho2 Mn4 O12",
"formula_reduced": "CaHoMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.5896671469425288,
"spacegroup": 31
},
{
"id": "jvasp-30457",
"created_at": "2022-09-04T14:38:07.867374Z",
"updated_at": "2022-09-04T14:38:07.867404Z",
"structure_string": "V2 O2 F2\n1.0\n3.264646 0.000000 0.000000\n-1.632324 0.942422 7.030601\n1.632324 -2.827267 0.000000\nV O F\n2 2 2\ndirect\n0.606697 0.820087 0.606698 V\n0.393304 0.179913 0.393304 V\n0.296233 0.888695 0.296233 O\n0.703768 0.111304 0.703769 O\n0.113379 0.340139 0.113379 F\n0.886621 0.659861 0.886622 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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],
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"density_atomic": 0.09246042364167416,
"volume": 64.89262934001586,
"volume_molar": 6.513209136201357,
"formula_full": "V2 O2 F2",
"formula_reduced": "VOF",
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"spacegroup": 166
},
{
"id": "jvasp-22954",
"created_at": "2022-09-04T14:38:20.087384Z",
"updated_at": "2022-09-04T14:38:20.087404Z",
"structure_string": "Li12 Ga4 Ge4 O20\n1.0\n4.980660 0.000000 0.000000\n0.000000 5.480020 0.000000\n0.000000 0.000000 15.849888\nLi Ga Ge O\n12 4 4 20\ndirect\n0.492236 0.324509 0.403187 Li\n0.492120 0.329016 0.803034 Li\n0.992120 0.670984 0.196966 Li\n0.992120 0.170984 0.303034 Li\n0.494944 0.339427 0.995464 Li\n0.994944 0.660573 0.004536 Li\n0.492120 0.829016 0.696966 Li\n0.494944 0.839427 0.504536 Li\n0.492236 0.824509 0.096813 Li\n0.992236 0.175491 0.903187 Li\n0.992236 0.675491 0.596814 Li\n0.994944 0.160573 0.495464 Li\n0.492167 0.831747 0.299455 Ga\n0.492167 0.331747 0.200545 Ga\n0.992167 0.668253 0.799455 Ga\n0.992167 0.168253 0.700545 Ga\n0.498194 0.339893 0.595928 Ge\n0.998194 0.660107 0.404072 Ge\n0.998194 0.160107 0.095928 Ge\n0.498194 0.839893 0.904073 Ge\n0.597648 0.656242 0.204231 O\n0.097648 0.343757 0.795769 O\n0.113171 0.818857 0.308029 O\n0.613171 0.181143 0.691971 O\n0.613171 0.681143 0.808029 O\n0.113171 0.318857 0.191971 O\n0.102757 0.355528 0.397971 O\n0.602757 0.644472 0.602029 O\n0.602757 0.144472 0.897972 O\n0.102757 0.855527 0.102029 O\n0.604198 0.177927 0.507037 O\n0.604198 0.677927 0.992963 O\n0.104198 0.322073 0.007037 O\n0.632563 0.177464 0.104420 O\n0.132563 0.322536 0.604420 O\n0.132563 0.822536 0.895580 O\n0.597648 0.156242 0.295769 O\n0.632563 0.677464 0.395580 O\n0.104198 0.822073 0.492963 O\n0.097648 0.843757 0.704232 O\n",
"nsites": 40,
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"elements": [
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"Ga",
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"O"
],
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"density": 3.7337657133567537,
"density_atomic": 0.09246231314880814,
"volume": 432.6086882081817,
"volume_molar": 6.513076035971557,
"formula_full": "Li12 Ga4 Ge4 O20",
"formula_reduced": "Li3GaGeO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 33
},
{
"id": "jvasp-103485",
"created_at": "2022-09-04T14:36:46.111278Z",
"updated_at": "2022-09-04T14:36:46.111307Z",
"structure_string": "Fe2 Si1\n1.0\n2.587385 -0.015983 -4.064070\n-0.233011 2.576921 -4.064070\n0.014693 0.015983 4.817781\nFe Si\n2 1\ndirect\n0.338954 0.338954 -0.000000 Fe\n0.661045 0.661046 -0.000000 Fe\n0.000000 0.000000 0.000000 Si\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.0924710636882919,
"volume": 32.44258128264443,
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"formula_full": "Fe2 Si1",
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"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"id": "jvasp-19362",
"created_at": "2022-09-04T14:38:35.334605Z",
"updated_at": "2022-09-04T14:38:35.334624Z",
"structure_string": "Zn4 Cu2 Sb2 O12\n1.0\n0.000000 5.349300 -0.038243\n7.541319 0.000000 0.000000\n0.000000 -0.801380 -5.355337\nZn Cu Sb O\n4 2 2 12\ndirect\n0.561695 0.250000 0.529973 Zn\n0.438305 0.750000 0.470027 Zn\n0.017896 0.250000 0.061988 Zn\n0.982104 0.750000 0.938012 Zn\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.324447 0.441145 0.654931 O\n0.914729 0.250000 0.407820 O\n0.675553 0.941145 0.345069 O\n0.594892 0.750000 0.873519 O\n0.799492 0.074481 0.857686 O\n0.200508 0.925519 0.142314 O\n0.799492 0.425519 0.857686 O\n0.324447 0.058855 0.654931 O\n0.405108 0.250000 0.126481 O\n0.675553 0.558855 0.345069 O\n0.200508 0.574481 0.142314 O\n0.085271 0.750000 0.592181 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Zn",
"density": 6.328601787734281,
"density_atomic": 0.09247717607013407,
"volume": 216.26957969426027,
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"formula_full": "Zn4 Cu2 Sb2 O12",
"formula_reduced": "Zn2CuSbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-71734",
"created_at": "2022-09-04T14:35:51.390501Z",
"updated_at": "2022-09-04T14:35:51.390535Z",
"structure_string": "Li2 Be1 Ni1\n1.0\n3.255588 -0.000000 0.000000\n0.000000 3.255588 0.000000\n0.000000 0.000000 4.080839\nLi Be Ni\n2 1 1\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 4,
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],
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"density_atomic": 0.09248081582817477,
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"formula_full": "Li2 Be1 Ni1",
"formula_reduced": "Li2BeNi",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-41191",
"created_at": "2022-09-04T14:37:41.990841Z",
"updated_at": "2022-09-04T14:37:41.990859Z",
"structure_string": "Mn1 Be2 Pt1\n1.0\n0.000000 2.786052 2.786052\n2.786052 -0.000000 2.786052\n2.786052 2.786052 0.000000\nMn Be Pt\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.499999 0.499999 0.499999 Be\n0.000000 0.000000 0.000000 Be\n0.750001 0.750001 0.750001 Pt\n",
"nsites": 4,
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],
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"formula_full": "Mn1 Be2 Pt1",
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},
{
"id": "jvasp-47042",
"created_at": "2022-09-04T14:38:05.235780Z",
"updated_at": "2022-09-04T14:38:05.235789Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.936987 -0.012280 -0.015637\n1.226637 6.397921 -0.008743\n2.758430 2.635522 6.819575\nLi Ni O F\n4 6 2 12\ndirect\n0.316242 0.855821 0.468467 Li\n0.126164 0.301043 0.069490 Li\n0.873837 0.698957 0.930510 Li\n0.683759 0.144179 0.531532 Li\n0.781474 0.569613 0.655451 Ni\n0.925483 0.837172 0.220107 Ni\n0.352382 0.726055 0.931193 Ni\n0.647620 0.273945 0.068806 Ni\n0.074519 0.162828 0.779892 Ni\n0.218528 0.430386 0.344548 Ni\n0.068615 0.584993 0.136261 O\n0.931386 0.415006 0.863738 O\n0.539663 0.562959 0.133972 F\n0.095640 0.705700 0.436821 F\n0.460338 0.437041 0.866028 F\n0.626712 0.719543 0.438502 F\n0.771672 0.986783 0.000596 F\n0.173145 0.863522 0.727654 F\n0.323319 0.153458 0.269960 F\n0.676682 0.846542 0.730039 F\n0.826856 0.136478 0.272346 F\n0.228329 0.013217 0.999404 F\n0.373290 0.280457 0.561497 F\n0.904361 0.294300 0.563179 F\n",
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},
{
"id": "jvasp-36356",
"created_at": "2022-09-04T14:37:17.385144Z",
"updated_at": "2022-09-04T14:37:17.385169Z",
"structure_string": "Pd1 N1\n1.0\n2.211246 2.211246 -0.000000\n2.211246 -0.000000 -2.211246\n-0.000000 2.211246 -2.211246\nPd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500001 0.500001 0.500001 N\n",
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],
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"volume": 21.62425612183103,
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"spacegroup": 225
},
{
"id": "jvasp-95585",
"created_at": "2022-09-04T14:36:09.882986Z",
"updated_at": "2022-09-04T14:36:09.883012Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
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],
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"volume": 345.9612102021075,
"volume_molar": 6.5107097041782485,
"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
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"spacegroup": 62
}
]
}