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{
"id": "mp-1047090",
"created_at": "2022-09-04T14:41:51.701284Z",
"structure_string": "Mn2 Zn4 Ir2 O12\n1.0\n5.177690 0.000000 0.000000\n0.000000 5.170202 0.000000\n0.000000 5.124425 7.984304\nMn Zn Ir O\n2 4 2 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.968327 0.250934 0.754096 Zn\n0.468327 0.749066 0.745904 Zn\n0.531673 0.250934 0.254096 Zn\n0.031673 0.749066 0.245904 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.409338 0.610854 0.268231 O\n0.176947 0.887839 0.938035 O\n0.177838 0.254040 0.573795 O\n0.677838 0.745960 0.926205 O\n0.676947 0.112161 0.561965 O\n0.909338 0.389146 0.231769 O\n0.090662 0.610854 0.768231 O\n0.323053 0.887839 0.438035 O\n0.322162 0.254040 0.073795 O\n0.823053 0.112161 0.061965 O\n0.822162 0.745960 0.426205 O\n0.590662 0.389146 0.731769 O\n",
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{
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"structure_string": "Sr1 Ga2\n1.0\n2.178442 -3.773172 0.000000\n2.178442 3.773172 0.000000\n0.000000 0.000000 4.824023\nSr Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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"volume": 79.30342968548804,
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"spacegroup": 191
},
{
"id": "mp-777772",
"created_at": "2022-09-04T14:41:52.623730Z",
"structure_string": "Mn8 O4 F12\n1.0\n3.418321 4.695159 0.000000\n-3.418321 4.695159 0.000000\n0.000000 0.750906 9.449924\nMn O F\n8 4 12\ndirect\n0.646190 0.646190 0.884833 Mn\n0.885856 0.885856 0.608245 Mn\n0.254497 0.254497 0.762932 Mn\n0.500000 0.500000 0.500000 Mn\n0.745503 0.745503 0.237068 Mn\n0.114144 0.114144 0.391755 Mn\n0.353810 0.353810 0.115167 Mn\n0.000000 0.000000 0.000000 Mn\n0.811935 0.188065 0.500000 O\n0.205709 0.205709 0.972432 O\n0.794291 0.794291 0.027568 O\n0.188065 0.811935 0.500000 O\n0.952862 0.575497 0.732605 F\n0.575497 0.952862 0.732605 F\n0.721678 0.721678 0.458079 F\n0.483059 0.483059 0.734446 F\n0.976673 0.976673 0.218641 F\n0.023327 0.023327 0.781359 F\n0.516941 0.516941 0.265554 F\n0.278322 0.278322 0.541921 F\n0.693760 0.306240 0.000000 F\n0.424503 0.047138 0.267395 F\n0.306240 0.693760 0.000000 F\n0.047138 0.424503 0.267395 F\n",
"nsites": 24,
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"formula_full": "Mn8 O4 F12",
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},
{
"id": "mp-1106083",
"created_at": "2022-09-04T14:41:54.559444Z",
"structure_string": "Sr2 Mn2 O2 F10\n1.0\n7.798939 0.000000 0.000000\n0.000000 5.369193 0.000000\n0.000000 2.119335 5.699044\nSr Mn O F\n2 2 2 10\ndirect\n0.250000 0.914475 0.384178 Sr\n0.750000 0.085525 0.615822 Sr\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.344040 0.557607 O\n0.750000 0.655960 0.442393 O\n0.250000 0.359420 0.036736 F\n0.750000 0.640580 0.963264 F\n0.054793 0.713634 0.174014 F\n0.554793 0.286366 0.825986 F\n0.945207 0.286366 0.825986 F\n0.445207 0.713634 0.174014 F\n0.037692 0.789227 0.714237 F\n0.537692 0.210773 0.285763 F\n0.962308 0.210773 0.285763 F\n0.462308 0.789227 0.714237 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.5285415515722662,
"density_atomic": 0.06704608662818752,
"volume": 238.64181795918986,
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"formula_full": "Sr2 Mn2 O2 F10",
"formula_reduced": "SrMnOF5",
"formula_anonymous": "ABCD5",
"energy": -91.11824907,
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"spacegroup": 11
},
{
"id": "mp-1206417",
"created_at": "2022-09-04T14:41:51.707188Z",
"structure_string": "Er1 P2 Pd2\n1.0\n-2.042790 2.042790 4.959109\n2.042790 -2.042790 4.959109\n2.042790 2.042790 -4.959109\nEr P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.389638 0.389638 0.000000 P\n0.610362 0.610362 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"elements": [
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"density": 8.86759777058669,
"density_atomic": 0.06040305612265124,
"volume": 82.77726858467666,
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"formula_full": "Er1 P2 Pd2",
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"updated_at": "2021-11-28T01:35:32.016000Z",
"spacegroup": 139
},
{
"id": "mp-542909",
"created_at": "2022-09-04T14:41:55.208597Z",
"structure_string": "Mn20\n1.0\n6.028121 0.000000 0.000000\n0.000000 6.028121 0.000000\n0.000000 0.000000 6.028121\nMn\n20\ndirect\n0.053358 0.053358 0.053358 Mn\n0.303358 0.196642 0.803358 Mn\n0.803358 0.303358 0.196642 Mn\n0.196642 0.803358 0.303358 Mn\n0.446642 0.946642 0.553358 Mn\n0.553358 0.446642 0.946642 Mn\n0.946642 0.553358 0.446642 Mn\n0.696642 0.696642 0.696642 Mn\n0.125000 0.197057 0.447057 Mn\n0.375000 0.802943 0.947057 Mn\n0.875000 0.697057 0.052943 Mn\n0.197057 0.447057 0.125000 Mn\n0.802943 0.947057 0.375000 Mn\n0.052943 0.875000 0.697057 Mn\n0.447057 0.125000 0.197057 Mn\n0.302943 0.552943 0.625000 Mn\n0.947057 0.375000 0.802943 Mn\n0.552943 0.625000 0.302943 Mn\n0.697057 0.052943 0.875000 Mn\n0.625000 0.302943 0.552943 Mn\n",
"nsites": 20,
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"elements": [
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"density": 8.32925983772251,
"density_atomic": 0.09130280334277263,
"volume": 219.0513244693616,
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"formula_full": "Mn20",
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"spacegroup": 213
},
{
"id": "mp-1209953",
"created_at": "2022-09-04T14:41:52.637074Z",
"structure_string": "Nd8 Ru2\n1.0\n-5.554483 -5.554483 0.000000\n-5.554483 0.000000 -5.554483\n0.000000 -5.554483 -5.554483\nNd Ru\n8 2\ndirect\n0.613226 0.613226 0.613226 Nd\n0.160322 0.613226 0.613226 Nd\n0.613226 0.160322 0.613226 Nd\n0.589678 0.136774 0.136774 Nd\n0.136774 0.136774 0.136774 Nd\n0.613226 0.613226 0.160322 Nd\n0.136774 0.589678 0.136774 Nd\n0.136774 0.136774 0.589678 Nd\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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"density": 6.570103421013326,
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"volume": 342.7369450649161,
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"formula_full": "Nd8 Ru2",
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{
"id": "mp-1079236",
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"structure_string": "Re1 Tc1 Pb2 O6\n1.0\n0.000000 4.018204 4.018204\n4.018204 0.000000 4.018204\n4.018204 4.018204 0.000000\nRe Tc Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 Pb\n0.250000 0.250000 0.250000 Pb\n0.746056 0.746056 0.253944 O\n0.253944 0.746056 0.253944 O\n0.746056 0.253944 0.253944 O\n0.253944 0.253944 0.746056 O\n0.746056 0.253944 0.746056 O\n0.253944 0.746056 0.746056 O\n",
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"formula_full": "Re1 Tc1 Pb2 O6",
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{
"id": "mp-1224266",
"created_at": "2022-09-04T14:41:52.644577Z",
"structure_string": "Ho3 Tm1 Mn8\n1.0\n-2.672767 -4.382243 0.145369\n-5.345533 0.000000 0.000000\n0.000000 0.295240 -8.384190\nHo Tm Mn\n3 1 8\ndirect\n0.661278 0.669361 0.439004 Ho\n0.667748 0.666126 0.062997 Ho\n0.332644 0.333678 0.936547 Ho\n0.338247 0.330876 0.561376 Tm\n0.999449 0.000276 0.500298 Mn\n0.000235 0.999883 0.000034 Mn\n0.829965 0.328249 0.754614 Mn\n0.336227 0.831886 0.744147 Mn\n0.829965 0.841786 0.754614 Mn\n0.170218 0.671208 0.245132 Mn\n0.663808 0.168096 0.256103 Mn\n0.170218 0.158574 0.245132 Mn\n",
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{
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"structure_string": "Ce2 Cd2 In2\n1.0\n2.499873 -4.329907 0.000000\n2.499873 4.329907 0.000000\n0.000000 0.000000 7.349321\nCe Cd In\n2 2 2\ndirect\n0.000000 0.000000 0.259926 Ce\n0.000000 0.000000 0.740074 Ce\n0.666667 0.333333 0.479364 Cd\n0.333333 0.666667 0.520636 Cd\n0.333333 0.666667 0.958516 In\n0.666667 0.333333 0.041484 In\n",
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{
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"structure_string": "Tl16 O24\n1.0\n-5.387127 5.387127 5.387127\n5.387127 -5.387127 5.387127\n5.387127 5.387127 -5.387127\nTl O\n16 24\ndirect\n0.784075 0.250000 0.034075 Tl\n0.715925 0.750000 0.465925 Tl\n0.250000 0.034075 0.784075 Tl\n0.750000 0.465925 0.715925 Tl\n0.034075 0.784075 0.250000 Tl\n0.465925 0.715925 0.750000 Tl\n0.215925 0.750000 0.965925 Tl\n0.284075 0.250000 0.534075 Tl\n0.750000 0.965925 0.215925 Tl\n0.250000 0.534075 0.284075 Tl\n0.965925 0.215925 0.750000 Tl\n0.534075 0.284075 0.250000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.267045 0.996684 0.538865 O\n0.542181 0.503316 0.770362 O\n0.232955 0.771819 0.729638 O\n0.957819 0.728181 0.961135 O\n0.996684 0.538865 0.267045 O\n0.503316 0.770362 0.542181 O\n0.771819 0.729638 0.232955 O\n0.728181 0.961135 0.957819 O\n0.538865 0.267045 0.996684 O\n0.770362 0.542181 0.503316 O\n0.729638 0.232955 0.771819 O\n0.961135 0.957819 0.728181 O\n0.732955 0.003316 0.461135 O\n0.457819 0.496684 0.229638 O\n0.767045 0.228181 0.270362 O\n0.042181 0.271819 0.038865 O\n0.003316 0.461135 0.732955 O\n0.496684 0.229638 0.457819 O\n0.228181 0.270362 0.767045 O\n0.271819 0.038865 0.042181 O\n0.461135 0.732955 0.003316 O\n0.229638 0.457819 0.496684 O\n0.270362 0.767045 0.228181 O\n0.038865 0.042181 0.271819 O\n",
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"formula_full": "Tl16 O24",
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{
"id": "mp-1212241",
"created_at": "2022-09-04T14:42:03.370337Z",
"structure_string": "Nd16 Ni36 P22\n1.0\n9.145922 -15.841202 0.000000\n9.145922 15.841202 0.000000\n0.000000 0.000000 3.932732\nNd Ni P\n16 36 22\ndirect\n0.810501 0.189499 0.500000 Nd\n0.810501 0.621002 0.500000 Nd\n0.378998 0.189499 0.500000 Nd\n0.593621 0.406379 0.500000 Nd\n0.593621 0.187241 0.500000 Nd\n0.812759 0.406379 0.500000 Nd\n0.112534 0.887466 0.000000 Nd\n0.112534 0.225069 0.000000 Nd\n0.774931 0.887466 0.000000 Nd\n0.334611 0.885076 0.000000 Nd\n0.114924 0.449536 0.000000 Nd\n0.114924 0.665389 0.000000 Nd\n0.550464 0.665389 0.000000 Nd\n0.550464 0.885076 0.000000 Nd\n0.334611 0.449536 0.000000 Nd\n0.333333 0.666667 0.000000 Nd\n0.043560 0.956440 0.500000 Ni\n0.043560 0.087119 0.500000 Ni\n0.912881 0.956440 0.500000 Ni\n0.409534 0.037121 0.500000 Ni\n0.962879 0.372413 0.500000 Ni\n0.962879 0.590466 0.500000 Ni\n0.627587 0.590466 0.500000 Ni\n0.627587 0.037121 0.500000 Ni\n0.409534 0.372413 0.500000 Ni\n0.733865 0.697123 0.000000 Ni\n0.302877 0.036742 0.000000 Ni\n0.302877 0.266135 0.000000 Ni\n0.963258 0.266135 0.000000 Ni\n0.963258 0.697123 0.000000 Ni\n0.733865 0.036742 0.000000 Ni\n0.517597 0.482403 0.000000 Ni\n0.517597 0.035195 0.000000 Ni\n0.964805 0.482403 0.000000 Ni\n0.739193 0.260807 0.000000 Ni\n0.739193 0.478387 0.000000 Ni\n0.521613 0.260807 0.000000 Ni\n0.406542 0.593458 0.500000 Ni\n0.406542 0.813084 0.500000 Ni\n0.186916 0.593458 0.500000 Ni\n0.831738 0.796106 0.500000 Ni\n0.203894 0.035632 0.500000 Ni\n0.203894 0.168262 0.500000 Ni\n0.964368 0.168262 0.500000 Ni\n0.964368 0.796106 0.500000 Ni\n0.831738 0.035632 0.500000 Ni\n0.949599 0.050401 0.000000 Ni\n0.949599 0.899198 0.000000 Ni\n0.100802 0.050401 0.000000 Ni\n0.188207 0.811793 0.500000 Ni\n0.188207 0.376415 0.500000 Ni\n0.623585 0.811793 0.500000 Ni\n0.666667 0.333333 0.000000 P\n0.478791 0.521209 0.500000 P\n0.478791 0.957582 0.500000 P\n0.042418 0.521209 0.500000 P\n0.450943 0.116457 0.000000 P\n0.883543 0.334486 0.000000 P\n0.883543 0.549057 0.000000 P\n0.665514 0.549057 0.000000 P\n0.665514 0.116457 0.000000 P\n0.450943 0.334486 0.000000 P\n0.881254 0.118746 0.000000 P\n0.881254 0.762508 0.000000 P\n0.237492 0.118746 0.000000 P\n0.692084 0.738131 0.500000 P\n0.261869 0.953953 0.500000 P\n0.261869 0.307916 0.500000 P\n0.046047 0.307916 0.500000 P\n0.046047 0.738131 0.500000 P\n0.692084 0.953953 0.500000 P\n0.261097 0.738903 0.500000 P\n0.261097 0.522193 0.500000 P\n0.477807 0.738903 0.500000 P\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"P"
],
"chemical_system": "Nd-Ni-P",
"density": 7.434837294892659,
"density_atomic": 0.06493692912267011,
"volume": 1139.5672847450046,
"volume_molar": 9.273830532737053,
"formula_full": "Nd16 Ni36 P22",
"formula_reduced": "Nd8Ni18P11",
"formula_anonymous": "A8B11C18",
"energy": -471.92239173,
"energy_per_atom": -6.377329617972973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.92239173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0401402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.979000Z",
"spacegroup": 187
}
]
}