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{
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{
"id": "mp-1180460",
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},
{
"id": "mp-1079007",
"created_at": "2022-09-04T14:39:32.250235Z",
"structure_string": "Ce6 Si4\n1.0\n7.639702 0.000000 0.000000\n0.000000 7.639702 0.000000\n0.000000 0.000000 4.170974\nCe Si\n6 4\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.679755 0.179755 0.500000 Ce\n0.320245 0.820245 0.500000 Ce\n0.179755 0.320245 0.500000 Ce\n0.820245 0.679755 0.500000 Ce\n0.113715 0.613715 0.000000 Si\n0.886285 0.386285 0.000000 Si\n0.613715 0.886285 0.000000 Si\n0.386285 0.113715 0.000000 Si\n",
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"elements": [
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"density": 6.500832785015882,
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"formula_full": "Ce6 Si4",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.118000Z",
"spacegroup": 127
},
{
"id": "mp-1176544",
"created_at": "2022-09-04T14:39:34.122808Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n17.881310 -0.048894 0.000000\n0.140762 5.175797 0.000000\n0.000000 0.000000 6.564693\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.126541 0.241202 0.027824 Na\n0.374255 0.758990 0.510369 Na\n0.375754 0.758475 0.985788 Na\n0.626541 0.241202 0.472176 Na\n0.875754 0.758475 0.514212 Na\n0.874255 0.758990 0.989631 Na\n0.173050 0.783554 0.739839 Ni\n0.324788 0.220072 0.245950 Ni\n0.673050 0.783554 0.760161 Ni\n0.824788 0.220072 0.254050 Ni\n0.212170 0.716338 0.246361 P\n0.286599 0.281326 0.746845 P\n0.712170 0.716338 0.253639 P\n0.786599 0.281326 0.753155 P\n0.036408 0.711794 0.753030 C\n0.461472 0.283721 0.249680 C\n0.536408 0.711794 0.746970 C\n0.961472 0.283721 0.250320 C\n0.030224 0.317692 0.247755 O\n0.065592 0.938242 0.751853 O\n0.086572 0.525669 0.752584 O\n0.163088 0.794592 0.060926 O\n0.164844 0.785633 0.434881 O\n0.212116 0.138417 0.757708 O\n0.230447 0.420989 0.235504 O\n0.270761 0.581245 0.746547 O\n0.287693 0.858167 0.246007 O\n0.333503 0.204597 0.557815 O\n0.336332 0.210398 0.933387 O\n0.411978 0.474634 0.248098 O\n0.431541 0.056962 0.248860 O\n0.466914 0.676276 0.746093 O\n0.530224 0.317692 0.252245 O\n0.565592 0.938242 0.748147 O\n0.586573 0.525669 0.747416 O\n0.664844 0.785633 0.065119 O\n0.663088 0.794592 0.439074 O\n0.712116 0.138417 0.742292 O\n0.730447 0.420989 0.264496 O\n0.770761 0.581245 0.753453 O\n0.787693 0.858167 0.253993 O\n0.836332 0.210398 0.566613 O\n0.833503 0.204597 0.942185 O\n0.911978 0.474634 0.251902 O\n0.931541 0.056962 0.251140 O\n0.966914 0.676276 0.753907 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 2.7127804020259583,
"density_atomic": 0.07570674060874182,
"volume": 607.6077193407585,
"volume_molar": 7.954563505940484,
"formula_full": "Na6 Ni4 P4 C4 O28",
"formula_reduced": "Na3Ni2P2(CO7)2",
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"updated_at": "2021-11-28T01:34:25.745000Z",
"spacegroup": 7
},
{
"id": "mp-7072",
"created_at": "2022-09-04T14:39:34.128181Z",
"structure_string": "Th1 Co2 Si2\n1.0\n-2.019450 2.019450 4.825939\n2.019450 -2.019450 4.825939\n2.019450 2.019450 -4.825939\nTh Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.633427 0.633427 0.000000 Si\n0.366573 0.366573 0.000000 Si\n",
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"elements": [
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],
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"density": 8.565403026721151,
"density_atomic": 0.06351290469649234,
"volume": 78.72415887595419,
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"formula_full": "Th1 Co2 Si2",
"formula_reduced": "Th(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -36.37975736,
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"updated_at": "2021-11-28T01:34:35.512000Z",
"spacegroup": 139
},
{
"id": "mp-1212604",
"created_at": "2022-09-04T14:39:34.132760Z",
"structure_string": "Gd3 Al9 Ni6\n1.0\n4.551441 -7.883327 0.000000\n4.551441 7.883327 0.000000\n0.000000 0.000000 4.076029\nGd Al Ni\n3 9 6\ndirect\n0.333333 0.666667 0.500000 Gd\n0.666667 0.333333 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.300944 0.000000 0.500000 Al\n0.699056 0.000000 0.500000 Al\n0.000000 0.300944 0.500000 Al\n0.000000 0.699056 0.500000 Al\n0.699056 0.699056 0.500000 Al\n0.300944 0.300944 0.500000 Al\n0.180329 0.360657 0.000000 Ni\n0.819671 0.639343 0.000000 Ni\n0.639343 0.819671 0.000000 Ni\n0.360657 0.180329 0.000000 Ni\n0.180329 0.819671 0.000000 Ni\n0.819671 0.180329 0.000000 Ni\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Gd-Ni",
"density": 6.055969611825233,
"density_atomic": 0.06153848288934791,
"volume": 292.4998985166034,
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"formula_full": "Gd3 Al9 Ni6",
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"spacegroup": 191
},
{
"id": "mp-1219013",
"created_at": "2022-09-04T14:39:34.138930Z",
"structure_string": "Sm1 Mn2 Ni3\n1.0\n2.526967 -4.376835 0.000000\n2.526967 4.376835 0.000000\n0.000000 0.000000 3.996422\nSm Mn Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Ni-Sm",
"density": 8.195763984331197,
"density_atomic": 0.06787192524914068,
"volume": 88.40179467394681,
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"formula_full": "Sm1 Mn2 Ni3",
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"energy": -41.3991746,
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"updated_at": "2021-11-28T01:34:42.447000Z",
"spacegroup": 191
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{
"id": "mp-1181318",
"created_at": "2022-09-04T14:39:39.243254Z",
"structure_string": "Ga2 P2 N2 O10\n1.0\n6.418705 0.000000 0.000000\n0.000000 4.608994 0.000000\n0.000000 0.909733 8.088440\nGa P N O\n2 2 2 10\ndirect\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.750000 0.622762 0.890443 P\n0.250000 0.377238 0.109557 P\n0.250000 0.091688 0.547655 N\n0.750000 0.908312 0.452345 N\n0.750000 0.283971 0.904022 O\n0.250000 0.716029 0.095978 O\n0.543384 0.756334 0.819531 O\n0.043384 0.243666 0.180469 O\n0.456616 0.243666 0.180469 O\n0.956616 0.756334 0.819531 O\n0.750000 0.659646 0.500112 O\n0.250000 0.340354 0.499888 O\n0.250000 0.247894 0.928938 O\n0.750000 0.752106 0.071062 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-N-O-P",
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"formula_full": "Ga2 P2 N2 O10",
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"spacegroup": 11
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{
"id": "mp-16857",
"created_at": "2022-09-04T14:39:35.078787Z",
"structure_string": "La3 Mn9 Ni6\n1.0\n4.563376 -7.904000 0.000000\n4.563376 7.904000 0.000000\n0.000000 0.000000 4.161008\nLa Mn Ni\n3 9 6\ndirect\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.695723 0.000000 0.500000 Mn\n0.695723 0.695723 0.500000 Mn\n0.000000 0.304277 0.500000 Mn\n0.000000 0.695723 0.500000 Mn\n0.304277 0.000000 0.500000 Mn\n0.304277 0.304277 0.500000 Mn\n0.820134 0.179866 0.000000 Ni\n0.179866 0.820134 0.000000 Ni\n0.640269 0.820134 0.000000 Ni\n0.359731 0.179866 0.000000 Ni\n0.179866 0.359731 0.000000 Ni\n0.820134 0.640269 0.000000 Ni\n",
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"density": 6.988765480064214,
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"volume": 300.16616183187045,
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"formula_full": "La3 Mn9 Ni6",
"formula_reduced": "LaMn3Ni2",
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"energy": -132.28013808,
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"updated_at": "2021-11-28T01:34:35.228000Z",
"spacegroup": 191
},
{
"id": "mp-1183316",
"created_at": "2022-09-04T14:39:31.243696Z",
"structure_string": "Ba3 Mo1\n1.0\n0.000000 4.397571 4.397571\n4.397571 0.000000 4.397571\n4.397571 4.397571 0.000000\nBa Mo\n3 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Mo\n",
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"formula_full": "Ba3 Mo1",
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"energy": -13.04100314,
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"updated_at": "2021-11-28T01:34:39.110000Z",
"spacegroup": 225
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{
"id": "mp-770561",
"created_at": "2022-09-04T14:39:31.251110Z",
"structure_string": "Mn8 P16 O52\n1.0\n9.002303 0.000000 0.000000\n0.000000 8.384444 0.000000\n0.000000 4.111955 12.752623\nMn P O\n8 16 52\ndirect\n0.001072 0.965166 0.722097 Mn\n0.498928 0.965166 0.222097 Mn\n0.998811 0.556253 0.737974 Mn\n0.498811 0.443747 0.762026 Mn\n0.501189 0.556253 0.237974 Mn\n0.001189 0.443747 0.262026 Mn\n0.501072 0.034834 0.777903 Mn\n0.998928 0.034834 0.277903 Mn\n0.758931 0.859624 0.929000 P\n0.275819 0.725252 0.841777 P\n0.702217 0.773221 0.659919 P\n0.741069 0.859624 0.429000 P\n0.748568 0.497257 0.931920 P\n0.224181 0.725252 0.341777 P\n0.797783 0.773221 0.159919 P\n0.248568 0.502743 0.568080 P\n0.751432 0.497257 0.431920 P\n0.202217 0.226779 0.840081 P\n0.775819 0.274748 0.658223 P\n0.251432 0.502743 0.068080 P\n0.258931 0.140376 0.571000 P\n0.297783 0.226779 0.340081 P\n0.724181 0.274748 0.158223 P\n0.241069 0.140376 0.071000 P\n0.623983 0.972596 0.904811 O\n0.887370 0.897354 0.854384 O\n0.351742 0.880082 0.855010 O\n0.630045 0.873758 0.720886 O\n0.876017 0.972596 0.404811 O\n0.675594 0.871964 0.536761 O\n0.699558 0.669053 0.954741 O\n0.131617 0.767338 0.775049 O\n0.874843 0.758680 0.672507 O\n0.612630 0.897354 0.354384 O\n0.208163 0.624866 0.956367 O\n0.148258 0.880082 0.355010 O\n0.869955 0.873758 0.220886 O\n0.375182 0.614178 0.803967 O\n0.889305 0.532448 0.869349 O\n0.636689 0.599297 0.677437 O\n0.824406 0.871964 0.036761 O\n0.800442 0.669053 0.454741 O\n0.368383 0.767338 0.275049 O\n0.625157 0.758680 0.172507 O\n0.117326 0.576988 0.607929 O\n0.291837 0.624866 0.456367 O\n0.617326 0.423012 0.892071 O\n0.136689 0.400703 0.822563 O\n0.389305 0.467552 0.630651 O\n0.124818 0.614178 0.303967 O\n0.875182 0.385822 0.696033 O\n0.610695 0.532448 0.369349 O\n0.863311 0.599297 0.177437 O\n0.382674 0.576988 0.107929 O\n0.708163 0.375134 0.543633 O\n0.882674 0.423012 0.392071 O\n0.374843 0.241320 0.827493 O\n0.631617 0.232662 0.724951 O\n0.199558 0.330947 0.545259 O\n0.175594 0.128036 0.963239 O\n0.363311 0.400703 0.322563 O\n0.110695 0.467552 0.130651 O\n0.624818 0.385822 0.196033 O\n0.130045 0.126242 0.779114 O\n0.851742 0.119918 0.644990 O\n0.791837 0.375134 0.043633 O\n0.387370 0.102646 0.645616 O\n0.125157 0.241320 0.327493 O\n0.868383 0.232662 0.224951 O\n0.300442 0.330947 0.045259 O\n0.324406 0.128036 0.463239 O\n0.123983 0.027404 0.595189 O\n0.369955 0.126242 0.279114 O\n0.648258 0.119918 0.144990 O\n0.112630 0.102646 0.145616 O\n0.376017 0.027404 0.095189 O\n",
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