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{
"id": "mp-1227849",
"created_at": "2022-09-04T14:43:07.885103Z",
"structure_string": "Ca1 V4 O15\n1.0\n0.160477 0.045674 -6.320170\n6.144052 -0.150593 -1.454063\n-0.385653 -9.024975 3.227999\nCa V O\n1 4 15\ndirect\n0.264172 0.749180 0.498376 Ca\n0.901202 0.718848 0.077850 V\n0.139241 0.251552 0.940751 V\n0.712743 0.301106 0.082000 V\n0.301973 0.692632 0.913439 V\n0.276837 0.977152 0.987992 O\n0.769357 0.025499 0.029943 O\n0.411125 0.310861 0.521226 O\n0.658264 0.703743 0.524109 O\n0.663053 0.866238 0.439430 O\n0.296347 0.169456 0.474448 O\n0.991667 0.365746 0.074796 O\n0.028700 0.682148 0.921623 O\n0.077342 0.732690 0.253260 O\n0.960792 0.258418 0.772965 O\n0.731136 0.310729 0.254147 O\n0.289377 0.700831 0.738831 O\n0.615534 0.633246 0.035220 O\n0.387226 0.368045 0.955224 O\n0.854912 0.937280 0.487569 O\n",
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{
"id": "mp-756441",
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"structure_string": "Li4 Fe2 P2 C2 O14\n1.0\n5.063679 0.000000 0.000000\n-0.319522 6.417889 0.000000\n-0.885097 -0.975022 8.403021\nLi Fe P C O\n4 2 2 2 14\ndirect\n0.307638 0.017949 0.721825 Li\n0.644803 0.574717 0.220675 Li\n0.801907 0.745079 0.889444 Li\n0.755097 0.139460 0.221938 Li\n0.217134 0.845616 0.315921 Fe\n0.842093 0.359723 0.638941 Fe\n0.297192 0.354025 0.399175 P\n0.761132 0.847920 0.550723 P\n0.333796 0.849700 0.030339 C\n0.713912 0.335767 0.917688 C\n0.087672 0.838758 0.061855 O\n0.181285 0.415526 0.556302 O\n0.141604 0.152157 0.310459 O\n0.280419 0.533727 0.290431 O\n0.410379 0.841837 0.893232 O\n0.464260 0.899401 0.516139 O\n0.552230 0.258843 0.793796 O\n0.510903 0.865876 0.159483 O\n0.600175 0.311451 0.427927 O\n0.667323 0.330496 0.061889 O\n0.778289 0.673262 0.661021 O\n0.869047 0.773556 0.390035 O\n0.933496 0.429206 0.881089 O\n0.929502 0.044510 0.634838 O\n",
"nsites": 24,
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"elements": [
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"C",
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],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7327656110537597,
"density_atomic": 0.08788553978931242,
"volume": 273.08246678048613,
"volume_molar": 6.852254391833798,
"formula_full": "Li4 Fe2 P2 C2 O14",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -174.24720137,
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"updated_at": "2021-11-28T01:35:59.824000Z",
"spacegroup": 1
},
{
"id": "mp-1013530",
"created_at": "2022-09-04T14:43:08.940869Z",
"structure_string": "Sr3 Bi1 P1\n1.0\n6.183845 0.000000 0.000000\n0.000000 6.183845 0.000000\n0.000000 0.000000 6.183845\nSr Bi P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 P\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Bi-P-Sr",
"density": 3.5308625597219705,
"density_atomic": 0.021144344126695233,
"volume": 236.46985548666805,
"volume_molar": 28.481095104751464,
"formula_full": "Sr3 Bi1 P1",
"formula_reduced": "Sr3BiP",
"formula_anonymous": "ABC3",
"energy": -15.1192799,
"energy_per_atom": -3.02385598,
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"updated_at": "2021-11-28T01:36:03.235000Z",
"spacegroup": 221
},
{
"id": "mp-1175378",
"created_at": "2022-09-04T14:43:09.206872Z",
"structure_string": "Li7 Mn5 O12\n1.0\n1.497371 6.284785 0.000000\n-1.497371 6.284785 0.000000\n0.000000 2.977824 11.737805\nLi Mn O\n7 5 12\ndirect\n0.998883 0.998883 0.261985 Li\n0.666067 0.666067 0.079741 Li\n0.333933 0.333933 0.920259 Li\n0.001117 0.001117 0.738015 Li\n0.657040 0.657040 0.586323 Li\n0.342960 0.342960 0.413677 Li\n0.000000 0.000000 0.500000 Li\n0.337545 0.337545 0.659429 Mn\n0.662455 0.662455 0.340571 Mn\n0.335420 0.335420 0.171531 Mn\n0.000000 0.000000 0.000000 Mn\n0.664580 0.664580 0.828469 Mn\n0.840570 0.840570 0.042729 O\n0.507246 0.507246 0.876118 O\n0.172666 0.172666 0.708263 O\n0.831577 0.831577 0.558111 O\n0.512963 0.512963 0.370390 O\n0.175606 0.175606 0.222201 O\n0.168423 0.168423 0.441889 O\n0.827334 0.827334 0.291737 O\n0.492754 0.492754 0.123882 O\n0.159430 0.159430 0.957271 O\n0.824394 0.824394 0.777799 O\n0.487037 0.487037 0.629610 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.872997773349342,
"density_atomic": 0.10863618668601498,
"volume": 220.92086193494478,
"volume_molar": 5.543402197469848,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -169.07683797,
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"updated_at": "2021-11-28T01:35:58.891000Z",
"spacegroup": 12
},
{
"id": "mp-1226821",
"created_at": "2022-09-04T14:43:09.801629Z",
"structure_string": "Ca2 Al2 Ga2\n1.0\n2.279782 5.319987 0.000000\n-2.279782 5.319987 0.000000\n0.000000 4.995982 5.463890\nCa Al Ga\n2 2 2\ndirect\n0.546458 0.546458 0.200622 Ca\n0.453542 0.453542 0.799378 Ca\n0.162249 0.162249 0.403669 Al\n0.837751 0.837751 0.596331 Al\n0.839950 0.839950 0.218431 Ga\n0.160050 0.160050 0.781569 Ga\n",
"nsites": 6,
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"elements": [
"Ca",
"Al",
"Ga"
],
"chemical_system": "Al-Ca-Ga",
"density": 3.427472021248148,
"density_atomic": 0.04527051299379316,
"volume": 132.53660281743734,
"volume_molar": 13.30256796698034,
"formula_full": "Ca2 Al2 Ga2",
"formula_reduced": "CaAlGa",
"formula_anonymous": "ABC",
"energy": -20.04711557,
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"updated_at": "2021-11-28T01:36:10.027000Z",
"spacegroup": 12
},
{
"id": "mp-1227091",
"created_at": "2022-09-04T14:43:06.928045Z",
"structure_string": "Ca4 U1 Al2 Si3 O15\n1.0\n10.637283 -2.593968 0.000000\n10.637283 2.593968 0.000000\n10.004728 0.000000 4.448132\nCa U Al Si O\n4 1 2 3 15\ndirect\n0.400557 0.400557 0.400557 Ca\n0.800382 0.800382 0.800382 Ca\n0.199618 0.199618 0.199618 Ca\n0.599443 0.599443 0.599443 Ca\n0.000000 0.000000 0.000000 U\n0.701181 0.701181 0.701181 Al\n0.298819 0.298819 0.298819 Al\n0.101101 0.101101 0.101101 Si\n0.500000 0.500000 0.500000 Si\n0.898899 0.898899 0.898899 Si\n0.091249 0.091249 0.615925 O\n0.699102 0.699102 0.200424 O\n0.300898 0.300898 0.799576 O\n0.908751 0.908751 0.384075 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.615925 0.091249 0.091249 O\n0.200424 0.699102 0.699102 O\n0.799576 0.300898 0.300898 O\n0.384075 0.908751 0.908751 O\n0.500000 0.000000 0.500000 O\n0.091249 0.615925 0.091249 O\n0.699102 0.200424 0.699102 O\n0.300898 0.799576 0.300898 O\n0.908751 0.384075 0.908751 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Al-Ca-O-Si-U",
"density": 5.2531084051864445,
"density_atomic": 0.10184436826130468,
"volume": 245.472581614497,
"volume_molar": 5.913081756812357,
"formula_full": "Ca4 U1 Al2 Si3 O15",
"formula_reduced": "Ca4UAl2(SiO5)3",
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"energy": -199.67861205,
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"updated_at": "2021-11-28T01:35:54.906000Z",
"spacegroup": 166
},
{
"id": "mp-541753",
"created_at": "2022-09-04T14:43:06.929288Z",
"structure_string": "Cs2 W1 Br6\n1.0\n0.000000 5.569401 5.569401\n5.569401 0.000000 5.569401\n5.569401 5.569401 0.000000\nCs W Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 W\n0.229737 0.229737 0.770263 Br\n0.229737 0.770263 0.770263 Br\n0.770263 0.229737 0.229737 Br\n0.229737 0.770263 0.229737 Br\n0.770263 0.229737 0.770263 Br\n0.770263 0.770263 0.229737 Br\n",
"nsites": 9,
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"elements": [
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"W",
"Br"
],
"chemical_system": "Br-Cs-W",
"density": 4.465235465200123,
"density_atomic": 0.026048759639894958,
"volume": 345.5058945000996,
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"formula_full": "Cs2 W1 Br6",
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"formula_anonymous": "AB2C6",
"energy": -37.76908112,
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"updated_at": "2021-11-28T01:35:57.706000Z",
"spacegroup": 225
},
{
"id": "mp-1038690",
"created_at": "2022-09-04T14:43:06.929481Z",
"structure_string": "Ba1 Mg30 Cr1 O32\n1.0\n8.677387 0.000000 0.000000\n0.000000 8.677387 0.000000\n0.000000 0.000000 8.656633\nBa Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259259 0.000000 0.256955 Mg\n0.259259 0.000000 0.743045 Mg\n0.740741 0.000000 0.256955 Mg\n0.740741 0.000000 0.743045 Mg\n0.250995 0.500000 0.251058 Mg\n0.250995 0.500000 0.748942 Mg\n0.749005 0.500000 0.251058 Mg\n0.749005 0.500000 0.748942 Mg\n0.000000 0.259259 0.256955 Mg\n0.000000 0.259259 0.743045 Mg\n0.500000 0.250995 0.251058 Mg\n0.500000 0.250995 0.748942 Mg\n0.000000 0.740741 0.256955 Mg\n0.000000 0.740741 0.743045 Mg\n0.500000 0.749005 0.251058 Mg\n0.500000 0.749005 0.748942 Mg\n0.257612 0.257612 0.000000 Mg\n0.251096 0.251096 0.500000 Mg\n0.742388 0.257612 0.000000 Mg\n0.748904 0.251096 0.500000 Mg\n0.257612 0.742388 0.000000 Mg\n0.251096 0.748904 0.500000 Mg\n0.742388 0.742388 0.000000 Mg\n0.748904 0.748904 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.000000 0.279139 0.000000 O\n0.000000 0.262528 0.500000 O\n0.500000 0.256025 0.000000 O\n0.500000 0.252537 0.500000 O\n0.000000 0.720861 0.000000 O\n0.000000 0.737472 0.500000 O\n0.500000 0.743975 0.000000 O\n0.500000 0.747463 0.500000 O\n0.249311 0.249311 0.249798 O\n0.249311 0.249311 0.750202 O\n0.750689 0.249311 0.249798 O\n0.750689 0.249311 0.750202 O\n0.249311 0.750689 0.249798 O\n0.249311 0.750689 0.750202 O\n0.750689 0.750689 0.249798 O\n0.750689 0.750689 0.750202 O\n0.000000 0.000000 0.275752 O\n0.000000 0.000000 0.724248 O\n0.500000 0.000000 0.254644 O\n0.500000 0.000000 0.745356 O\n0.000000 0.500000 0.254644 O\n0.000000 0.500000 0.745356 O\n0.500000 0.500000 0.251344 O\n0.500000 0.500000 0.748656 O\n0.279139 0.000000 0.000000 O\n0.262528 0.000000 0.500000 O\n0.720861 0.000000 0.000000 O\n0.737472 0.000000 0.500000 O\n0.256025 0.500000 0.000000 O\n0.252537 0.500000 0.500000 O\n0.743975 0.500000 0.000000 O\n0.747463 0.500000 0.500000 O\n",
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"elements": [
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"density": 3.644148145386344,
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"volume": 651.8188858286669,
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"formula_full": "Ba1 Mg30 Cr1 O32",
"formula_reduced": "BaMg30CrO32",
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"energy": -404.03321528,
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"spacegroup": 123
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{
"id": "mp-1246652",
"created_at": "2022-09-04T14:43:06.937409Z",
"structure_string": "Ca12 Ti8 N16\n1.0\n5.855083 0.000000 0.000000\n0.000000 10.118127 0.000000\n0.000000 0.000000 9.245065\nCa Ti N\n12 8 16\ndirect\n0.615938 0.156130 0.423125 Ca\n0.884062 0.843870 0.423125 Ca\n0.615938 0.343870 0.076875 Ca\n0.884062 0.656130 0.076875 Ca\n0.384062 0.843870 0.576875 Ca\n0.115938 0.156130 0.576875 Ca\n0.384062 0.656130 0.923125 Ca\n0.115938 0.343870 0.923125 Ca\n0.750000 0.500000 0.399153 Ca\n0.750000 0.000000 0.100847 Ca\n0.250000 0.500000 0.600847 Ca\n0.250000 0.000000 0.899153 Ca\n0.750000 0.500000 0.731757 Ti\n0.750000 0.000000 0.768243 Ti\n0.250000 0.500000 0.268243 Ti\n0.250000 0.000000 0.231757 Ti\n0.639872 0.250000 0.750000 Ti\n0.860128 0.750000 0.750000 Ti\n0.360128 0.750000 0.250000 Ti\n0.139872 0.250000 0.250000 Ti\n0.843980 0.348752 0.613074 N\n0.656020 0.651248 0.613074 N\n0.843980 0.151248 0.886926 N\n0.656020 0.848752 0.886926 N\n0.156020 0.651248 0.386926 N\n0.343980 0.348752 0.386926 N\n0.156020 0.848752 0.113074 N\n0.343980 0.151248 0.113074 N\n0.489211 0.414063 0.832838 N\n0.010789 0.585937 0.832838 N\n0.489211 0.085937 0.667162 N\n0.010789 0.914063 0.667162 N\n0.510789 0.585937 0.167162 N\n0.989211 0.414063 0.167162 N\n0.510789 0.914063 0.332838 N\n0.989211 0.085937 0.332838 N\n",
"nsites": 36,
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],
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"formula_full": "Ca12 Ti8 N16",
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},
{
"id": "mp-1209156",
"created_at": "2022-09-04T14:43:07.026330Z",
"structure_string": "Sb4 C8 O20\n1.0\n5.741043 0.000000 0.000000\n0.000000 6.196560 0.000000\n0.000000 0.000000 11.228669\nSb C O\n4 8 20\ndirect\n0.307420 0.560169 0.750000 Sb\n0.692580 0.439831 0.250000 Sb\n0.192580 0.060169 0.250000 Sb\n0.807420 0.939831 0.750000 Sb\n0.107850 0.062569 0.523536 C\n0.892150 0.937431 0.476464 C\n0.392150 0.562569 0.476464 C\n0.892150 0.937431 0.023536 C\n0.607850 0.437431 0.523536 C\n0.107850 0.062569 0.976464 C\n0.607850 0.437431 0.976464 C\n0.392150 0.562569 0.023536 C\n0.481823 0.827583 0.750000 O\n0.518177 0.172417 0.250000 O\n0.018177 0.327583 0.250000 O\n0.981823 0.672417 0.750000 O\n0.110980 0.112751 0.632196 O\n0.889020 0.887249 0.367804 O\n0.389020 0.612751 0.367804 O\n0.889020 0.887249 0.132196 O\n0.610980 0.387249 0.632196 O\n0.110980 0.112751 0.867804 O\n0.610980 0.387249 0.867804 O\n0.389020 0.612751 0.132196 O\n0.267112 0.105513 0.050721 O\n0.732888 0.894487 0.949279 O\n0.232888 0.605513 0.949279 O\n0.732888 0.894487 0.550721 O\n0.767112 0.394487 0.050721 O\n0.267112 0.105513 0.449279 O\n0.767112 0.394487 0.449279 O\n0.232888 0.605513 0.550721 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "C-O-Sb",
"density": 3.7542374794493636,
"density_atomic": 0.0801088024559469,
"volume": 399.4567265887829,
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"formula_full": "Sb4 C8 O20",
"formula_reduced": "SbC2O5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:35:58.553000Z",
"spacegroup": 62
},
{
"id": "mp-29022",
"created_at": "2022-09-04T14:43:07.027902Z",
"structure_string": "K8 Ge4 Se16\n1.0\n8.472773 0.000000 0.000000\n0.000000 9.200153 0.000000\n0.000000 3.433742 11.731519\nK Ge Se\n8 4 16\ndirect\n0.088382 0.692640 0.157527 K\n0.074182 0.227573 0.454890 K\n0.574182 0.272427 0.545110 K\n0.925818 0.772427 0.545110 K\n0.588382 0.807360 0.842473 K\n0.425818 0.727573 0.454890 K\n0.911618 0.307360 0.842473 K\n0.411618 0.192640 0.157527 K\n0.634167 0.548604 0.241811 Ge\n0.134167 0.951396 0.758189 Ge\n0.365833 0.451396 0.758189 Ge\n0.865833 0.048604 0.241811 Ge\n0.554510 0.808522 0.137573 Se\n0.286816 0.545869 0.921280 Se\n0.786816 0.954131 0.078720 Se\n0.713184 0.454131 0.078720 Se\n0.122325 0.967905 0.300072 Se\n0.622325 0.532095 0.699928 Se\n0.877675 0.032095 0.699928 Se\n0.377675 0.467905 0.300072 Se\n0.054510 0.691478 0.862427 Se\n0.445490 0.191478 0.862427 Se\n0.945490 0.308522 0.137573 Se\n0.830875 0.534790 0.374334 Se\n0.330875 0.965210 0.625666 Se\n0.169125 0.465210 0.625666 Se\n0.669125 0.034790 0.374334 Se\n0.213184 0.045869 0.921280 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ge",
"Se"
],
"chemical_system": "Ge-K-Se",
"density": 3.389613999948487,
"density_atomic": 0.030618447219696546,
"volume": 914.4813843462276,
"volume_molar": 19.668341496188013,
"formula_full": "K8 Ge4 Se16",
"formula_reduced": "K2GeSe4",
"formula_anonymous": "AB2C4",
"energy": -111.94006794,
"energy_per_atom": -3.9978595692857146,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -104.38806794,
"band_gap": 1.6694,
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"total_magnetization": 0.0049756,
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"updated_at": "2021-11-28T01:35:56.407000Z",
"spacegroup": 14
},
{
"id": "mp-1042068",
"created_at": "2022-09-04T14:43:07.072105Z",
"structure_string": "Mg2 P4 W2 O14\n1.0\n-5.579435 0.000000 0.000000\n2.140598 6.330512 0.000000\n-0.195064 -1.352680 -7.886283\nMg P W O\n2 4 2 14\ndirect\n0.655684 0.660765 0.372667 Mg\n0.344316 0.339235 0.627333 Mg\n0.828419 0.671893 0.881180 P\n0.171581 0.328107 0.118820 P\n0.796098 0.215851 0.389171 P\n0.203902 0.784149 0.610829 P\n0.705998 0.148286 0.827944 W\n0.294002 0.851714 0.172056 W\n0.911201 0.694793 0.066080 O\n0.088799 0.305207 0.933920 O\n0.730957 0.842278 0.839297 O\n0.269043 0.157722 0.160703 O\n0.631671 0.448517 0.817571 O\n0.368329 0.551483 0.182429 O\n0.384462 0.654603 0.554527 O\n0.615538 0.345397 0.445473 O\n0.000666 0.237686 0.518033 O\n0.999334 0.762314 0.481967 O\n0.918084 0.321965 0.225594 O\n0.347138 0.025339 0.677302 O\n0.652862 0.974661 0.322698 O\n0.081916 0.678035 0.774406 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"P",
"W",
"O"
],
"chemical_system": "Mg-O-P-W",
"density": 4.555556561239734,
"density_atomic": 0.07898075196757047,
"volume": 278.5488799731004,
"volume_molar": 7.624820744265253,
"formula_full": "Mg2 P4 W2 O14",
"formula_reduced": "MgP2WO7",
"formula_anonymous": "ABC2D7",
"energy": -170.56742888,
"energy_per_atom": -7.753064949090909,
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"updated_at": "2021-11-28T01:35:54.658000Z",
"spacegroup": 2
}
]
}