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{
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{
"id": "mp-754205",
"created_at": "2022-09-04T14:41:37.236911Z",
"structure_string": "Cr2 Fe4 O10\n1.0\n2.559616 5.077231 0.000000\n-2.559616 5.077231 0.000000\n0.000000 2.616391 6.564379\nCr Fe O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.636971 0.626116 0.775402 Fe\n0.626116 0.636971 0.275402 Fe\n0.373884 0.363029 0.724598 Fe\n0.363029 0.373884 0.224598 Fe\n0.672119 0.965321 0.646741 O\n0.965321 0.672119 0.146741 O\n0.746747 0.417264 0.550285 O\n0.185821 0.814179 0.750000 O\n0.582736 0.253253 0.949715 O\n0.417264 0.746747 0.050285 O\n0.814179 0.185821 0.250000 O\n0.253253 0.582736 0.449715 O\n0.034679 0.327881 0.853259 O\n0.327881 0.034679 0.353259 O\n",
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{
"id": "mp-1185062",
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"structure_string": "La2 Mg1 Cd1\n1.0\n0.000000 3.944703 3.944703\n3.944703 0.000000 3.944703\n3.944703 3.944703 0.000000\nLa Mg Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
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"density": 5.606979021002104,
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"volume": 122.76453602730464,
"volume_molar": 18.482632907312993,
"formula_full": "La2 Mg1 Cd1",
"formula_reduced": "La2MgCd",
"formula_anonymous": "ABC2",
"energy": -13.2355204,
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"updated_at": "2021-11-28T01:35:28.362000Z",
"spacegroup": 225
},
{
"id": "mp-753278",
"created_at": "2022-09-04T14:41:45.208065Z",
"structure_string": "Nd2 Ni1 O4\n1.0\n-2.778953 2.778988 0.004926\n2.785564 0.017606 6.229662\n2.792461 2.792517 0.005372\nNd Ni O\n2 1 4\ndirect\n0.648257 0.301880 0.349585 Nd\n0.347113 0.702196 0.647689 Nd\n0.996651 0.000923 0.997716 Ni\n0.496650 0.001602 0.994675 O\n0.747071 0.500475 0.749019 O\n0.995124 0.000968 0.497110 O\n0.247882 0.503306 0.247993 O\n",
"nsites": 7,
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"elements": [
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"Ni",
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],
"chemical_system": "Nd-Ni-O",
"density": 7.061920984596102,
"density_atomic": 0.07240108847559451,
"volume": 96.68362931255669,
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"formula_full": "Nd2 Ni1 O4",
"formula_reduced": "Nd2NiO4",
"formula_anonymous": "AB2C4",
"energy": -55.002932990000005,
"energy_per_atom": -7.857561855714287,
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"updated_at": "2021-11-28T01:35:23.633000Z",
"spacegroup": 139
},
{
"id": "mp-973843",
"created_at": "2022-09-04T14:42:00.104458Z",
"structure_string": "Pa2 Sb1 Te1\n1.0\n0.000000 3.718839 3.718839\n3.718839 0.000000 3.718839\n3.718839 3.718839 0.000000\nPa Sb Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pa\n0.750000 0.750000 0.750000 Pa\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
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"Te"
],
"chemical_system": "Pa-Sb-Te",
"density": 11.484979399974723,
"density_atomic": 0.038887306687713674,
"volume": 102.86132778806684,
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"formula_full": "Pa2 Sb1 Te1",
"formula_reduced": "Pa2SbTe",
"formula_anonymous": "ABC2",
"energy": -28.87237676,
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"updated_at": "2021-11-28T01:35:33.872000Z",
"spacegroup": 225
},
{
"id": "mp-1228925",
"created_at": "2022-09-04T14:41:36.962050Z",
"structure_string": "Al1 Cd1 Sb1 Te1\n1.0\n7.584638 -2.258870 0.000000\n7.584638 2.258870 0.000000\n6.911898 0.000000 3.854205\nAl Cd Sb Te\n1 1 1 1\ndirect\n0.498666 0.498666 0.498666 Al\n0.003876 0.003876 0.003876 Cd\n0.129300 0.129300 0.129300 Sb\n0.618157 0.618157 0.618157 Te\n",
"nsites": 4,
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"elements": [
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"Sb",
"Te"
],
"chemical_system": "Al-Cd-Sb-Te",
"density": 4.888002666771517,
"density_atomic": 0.030287894927434937,
"volume": 132.0659626422825,
"volume_molar": 19.882995415918167,
"formula_full": "Al1 Cd1 Sb1 Te1",
"formula_reduced": "AlCdSbTe",
"formula_anonymous": "ABCD",
"energy": -13.7015978,
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"total_magnetization": 6.8e-06,
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"updated_at": "2021-11-28T01:35:31.329000Z",
"spacegroup": 160
},
{
"id": "mp-760492",
"created_at": "2022-09-04T14:41:36.968892Z",
"structure_string": "Na4 Pt1 O4\n1.0\n1.650831 5.487543 0.000000\n-1.650831 5.487543 0.000000\n0.000000 4.117999 6.832080\nNa Pt O\n4 1 4\ndirect\n0.206899 0.206899 0.674276 Na\n0.368875 0.368875 0.893836 Na\n0.793101 0.793101 0.325724 Na\n0.631125 0.631125 0.106164 Na\n0.000000 0.000000 0.500000 Pt\n0.803083 0.803083 0.768602 O\n0.196917 0.196917 0.231398 O\n0.431763 0.431763 0.404271 O\n0.568237 0.568237 0.595729 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"O"
],
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"density": 4.709155704969385,
"density_atomic": 0.07270746764361387,
"volume": 123.78370876723142,
"volume_molar": 8.282699088790151,
"formula_full": "Na4 Pt1 O4",
"formula_reduced": "Na4PtO4",
"formula_anonymous": "AB4C4",
"energy": -43.95662214,
"energy_per_atom": -4.884069126666667,
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"updated_at": "2021-11-28T01:35:30.320000Z",
"spacegroup": 12
},
{
"id": "mp-1112493",
"created_at": "2022-09-04T14:41:36.988490Z",
"structure_string": "Cs2 Sc1 Tl1 Br6\n1.0\n0.000000 5.877665 5.877665\n5.877665 0.000000 5.877665\n5.877665 5.877665 0.000000\nCs Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.773048 0.226952 0.226952 Br\n0.226952 0.226952 0.773048 Br\n0.226952 0.773048 0.773048 Br\n0.226952 0.773048 0.226952 Br\n0.773048 0.226952 0.773048 Br\n0.773048 0.773048 0.226952 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"Tl",
"Br"
],
"chemical_system": "Br-Cs-Sc-Tl",
"density": 4.066696530546414,
"density_atomic": 0.02462382496644645,
"volume": 406.11074898503614,
"volume_molar": 24.45656094536915,
"formula_full": "Cs2 Sc1 Tl1 Br6",
"formula_reduced": "Cs2ScTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.71197115,
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"updated_at": "2021-11-28T01:35:26.613000Z",
"spacegroup": 225
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{
"id": "mp-778995",
"created_at": "2022-09-04T14:41:36.989675Z",
"structure_string": "Ti34 N12 O48\n1.0\n10.041669 0.000000 0.000000\n0.000000 7.647402 0.000000\n0.000000 1.912995 14.517086\nTi N O\n34 12 48\ndirect\n0.429690 0.143773 0.423085 Ti\n0.070310 0.143773 0.423085 Ti\n0.750000 0.131402 0.464703 Ti\n0.940246 0.189692 0.241001 Ti\n0.559754 0.189692 0.241001 Ti\n0.428146 0.309645 0.761722 Ti\n0.071854 0.309645 0.761722 Ti\n0.750000 0.300044 0.800243 Ti\n0.923650 0.530488 0.906575 Ti\n0.423650 0.469512 0.093425 Ti\n0.927762 0.355761 0.574061 Ti\n0.572238 0.355761 0.574061 Ti\n0.750000 0.461655 0.130491 Ti\n0.076350 0.469512 0.093425 Ti\n0.576350 0.530488 0.906575 Ti\n0.250000 0.363188 0.536444 Ti\n0.250000 0.538345 0.869509 Ti\n0.750000 0.636812 0.463556 Ti\n0.072238 0.644239 0.425939 Ti\n0.427762 0.644239 0.425939 Ti\n0.250000 0.699956 0.199757 Ti\n0.928146 0.690355 0.238278 Ti\n0.059754 0.810308 0.758999 Ti\n0.440246 0.810308 0.758999 Ti\n0.571854 0.690355 0.238278 Ti\n0.929690 0.856227 0.576915 Ti\n0.750000 0.973077 0.130482 Ti\n0.923629 0.016346 0.906570 Ti\n0.076371 0.983654 0.093430 Ti\n0.423629 0.983654 0.093430 Ti\n0.570310 0.856227 0.576915 Ti\n0.250000 0.868598 0.535297 Ti\n0.250000 0.026923 0.869518 Ti\n0.576371 0.016346 0.906570 Ti\n0.750000 0.205475 0.177896 N\n0.250000 0.129191 0.489208 N\n0.250000 0.295204 0.819372 N\n0.750000 0.373149 0.513288 N\n0.750000 0.517669 0.855080 N\n0.250000 0.482331 0.144920 N\n0.750000 0.704796 0.180628 N\n0.250000 0.794525 0.822104 N\n0.250000 0.626851 0.486712 N\n0.750000 0.870809 0.510792 N\n0.750000 0.054881 0.855049 N\n0.250000 0.945119 0.144951 N\n0.567166 0.114548 0.542570 O\n0.108891 0.174455 0.303924 O\n0.878314 0.158565 0.366343 O\n0.932834 0.114548 0.542570 O\n0.621686 0.158565 0.366343 O\n0.049420 0.220346 0.118347 O\n0.559754 0.282078 0.871874 O\n0.391109 0.174455 0.303924 O\n0.450580 0.220346 0.118347 O\n0.940246 0.282078 0.871874 O\n0.881948 0.325952 0.697763 O\n0.618052 0.325952 0.697763 O\n0.435316 0.552912 0.791828 O\n0.380249 0.504337 0.967932 O\n0.381347 0.341249 0.634991 O\n0.935316 0.447088 0.208172 O\n0.118653 0.341249 0.634991 O\n0.435340 0.385222 0.459766 O\n0.064660 0.385222 0.459766 O\n0.564684 0.447088 0.208172 O\n0.119751 0.504337 0.967932 O\n0.880249 0.495663 0.032068 O\n0.619751 0.495663 0.032068 O\n0.064684 0.552912 0.791828 O\n0.950580 0.779654 0.881653 O\n0.891109 0.825545 0.696076 O\n0.881347 0.658751 0.365009 O\n0.059754 0.717922 0.128126 O\n0.118052 0.674048 0.302237 O\n0.381948 0.674048 0.302237 O\n0.549420 0.779654 0.881653 O\n0.608891 0.825545 0.696076 O\n0.935340 0.614778 0.540234 O\n0.618653 0.658751 0.365009 O\n0.564660 0.614778 0.540234 O\n0.440246 0.717922 0.128126 O\n0.880250 0.988429 0.032075 O\n0.119750 0.011571 0.967925 O\n0.121686 0.841435 0.633657 O\n0.935355 0.948664 0.208250 O\n0.064645 0.051336 0.791750 O\n0.067166 0.885452 0.457430 O\n0.564645 0.948664 0.208250 O\n0.619750 0.988429 0.032075 O\n0.435355 0.051336 0.791750 O\n0.378314 0.841435 0.633657 O\n0.380250 0.011571 0.967925 O\n0.432834 0.885452 0.457430 O\n",
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"volume": 1114.8059338356431,
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"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -892.99674322,
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"updated_at": "2021-11-28T01:35:32.278000Z",
"spacegroup": 11
},
{
"id": "mp-1095941",
"created_at": "2022-09-04T14:41:37.062907Z",
"structure_string": "Zr2 Tc1 Ru1\n1.0\n-4.603117 5.623677 7.880384\n4.603117 -5.623677 7.880384\n4.603117 5.623677 -7.880384\nZr Tc Ru\n2 1 1\ndirect\n0.000000 0.251449 0.251449 Zr\n0.000000 0.748551 0.748551 Zr\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ru\n",
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],
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"volume": 815.9804512788647,
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"formula_full": "Zr2 Tc1 Ru1",
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"updated_at": "2021-11-28T01:35:29.331000Z",
"spacegroup": 71
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{
"id": "mp-758503",
"created_at": "2022-09-04T14:41:37.071937Z",
"structure_string": "Ti1 V3 Fe2 P6 O24\n1.0\n7.354572 -4.339185 0.000000\n7.354572 4.339185 0.000000\n4.794460 0.000000 7.066217\nTi V Fe P O\n1 3 2 6 24\ndirect\n0.856372 0.856372 0.856372 Ti\n0.358624 0.358624 0.358624 V\n0.143229 0.143229 0.143229 V\n0.641868 0.641868 0.641868 V\n0.000092 0.000092 0.000092 Fe\n0.500369 0.500369 0.500369 Fe\n0.749365 0.042730 0.456249 P\n0.042730 0.456249 0.749365 P\n0.456249 0.749365 0.042730 P\n0.542493 0.250296 0.959124 P\n0.959124 0.542493 0.250296 P\n0.250296 0.959124 0.542493 P\n0.884528 0.495553 0.684920 O\n0.495553 0.684920 0.884528 O\n0.684920 0.884528 0.495553 O\n0.911321 0.058261 0.261334 O\n0.816705 0.994952 0.618776 O\n0.591633 0.237461 0.445413 O\n0.058261 0.261334 0.911321 O\n0.237461 0.445413 0.591633 O\n0.384418 0.185454 0.996800 O\n0.445413 0.591633 0.237461 O\n0.739719 0.087822 0.940737 O\n0.996800 0.384418 0.185454 O\n0.994952 0.618776 0.816705 O\n0.261334 0.911321 0.058261 O\n0.560775 0.408796 0.760065 O\n0.618776 0.816705 0.994952 O\n0.760065 0.560775 0.408796 O\n0.940737 0.739719 0.087822 O\n0.408796 0.760065 0.560775 O\n0.185454 0.996800 0.384418 O\n0.087822 0.940737 0.739719 O\n0.313159 0.114492 0.506095 O\n0.506095 0.313159 0.114492 O\n0.114492 0.506095 0.313159 O\n",
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},
{
"id": "mp-1077585",
"created_at": "2022-09-04T14:41:37.083382Z",
"structure_string": "Na4 N1 O1\n1.0\n4.014664 0.000000 0.000000\n0.000000 4.014664 0.000000\n0.000000 0.000000 5.874860\nNa N O\n4 1 1\ndirect\n0.000000 0.500000 0.261924 Na\n0.500000 0.000000 0.738076 Na\n0.000000 0.500000 0.738076 Na\n0.500000 0.000000 0.261924 Na\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 2.1388928037392243,
"density_atomic": 0.06336585823893058,
"volume": 94.68821486447939,
"volume_molar": 9.503762637116987,
"formula_full": "Na4 N1 O1",
"formula_reduced": "Na4NO",
"formula_anonymous": "ABC4",
"energy": -21.70821477,
"energy_per_atom": -3.6180357950000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.66021477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0002041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.815000Z",
"spacegroup": 123
},
{
"id": "mp-768409",
"created_at": "2022-09-04T14:41:37.014278Z",
"structure_string": "Tb4 Ti4 O12\n1.0\n5.365621 0.000000 0.000000\n0.000000 5.713400 0.000000\n0.000000 0.000000 7.723401\nTb Ti O\n4 4 12\ndirect\n0.021104 0.930211 0.750000 Tb\n0.478896 0.430211 0.750000 Tb\n0.521104 0.569789 0.250000 Tb\n0.978896 0.069789 0.250000 Tb\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.117694 0.456967 0.250000 O\n0.192130 0.199059 0.557624 O\n0.192130 0.199059 0.942376 O\n0.307870 0.699059 0.942376 O\n0.307870 0.699059 0.557624 O\n0.382306 0.956967 0.250000 O\n0.617694 0.043033 0.750000 O\n0.692130 0.300941 0.057624 O\n0.692130 0.300941 0.442376 O\n0.807870 0.800941 0.057624 O\n0.807870 0.800941 0.442376 O\n0.882306 0.543033 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Ti",
"O"
],
"chemical_system": "O-Tb-Ti",
"density": 7.147747421016295,
"density_atomic": 0.08447083516473129,
"volume": 236.76811009381976,
"volume_molar": 7.129254432320797,
"formula_full": "Tb4 Ti4 O12",
"formula_reduced": "TbTiO3",
"formula_anonymous": "ABC3",
"energy": -182.07128313,
"energy_per_atom": -9.103564156500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.82728313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0044308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.249000Z",
"spacegroup": 62
}
]
}