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{
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"results": [
{
"id": "mp-1218383",
"created_at": "2022-09-04T14:43:14.349505Z",
"structure_string": "Sr4 Br1 N2 Cl1\n1.0\n14.582281 -1.967763 0.000000\n14.582281 1.967763 0.000000\n14.316747 0.000000 3.397905\nSr Br N Cl\n4 1 2 1\ndirect\n0.384060 0.384060 0.384060 Sr\n0.887501 0.887501 0.887501 Sr\n0.112499 0.112499 0.112499 Sr\n0.615940 0.615940 0.615940 Sr\n0.500000 0.500000 0.500000 Br\n0.748307 0.748307 0.748307 N\n0.251693 0.251693 0.251693 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-N-Sr",
"density": 4.2053778807244715,
"density_atomic": 0.041025180994835944,
"volume": 195.0021866084394,
"volume_molar": 14.679132703297613,
"formula_full": "Sr4 Br1 N2 Cl1",
"formula_reduced": "Sr4BrN2Cl",
"formula_anonymous": "ABC2D4",
"energy": -39.6352556,
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"updated_at": "2021-11-28T01:36:10.406000Z",
"spacegroup": 166
},
{
"id": "mp-1218378",
"created_at": "2022-09-04T14:39:35.937049Z",
"structure_string": "Sr4 Br1 N2 Cl1\n1.0\n3.938210 0.000000 0.000000\n0.000000 6.819938 0.000000\n0.000000 2.274512 7.262822\nSr Br N Cl\n4 1 2 1\ndirect\n0.500000 0.730790 0.313740 Sr\n0.000000 0.226087 0.315666 Sr\n0.500000 0.269210 0.686260 Sr\n0.000000 0.773913 0.684334 Sr\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.04101146557806979,
"volume": 195.06740096305822,
"volume_molar": 14.684041828586201,
"formula_full": "Sr4 Br1 N2 Cl1",
"formula_reduced": "Sr4BrN2Cl",
"formula_anonymous": "ABC2D4",
"energy": -39.60844244,
"energy_per_atom": -4.951055305,
"energy_above_hull": null,
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"total_magnetization": 5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.198000Z",
"spacegroup": 10
},
{
"id": "mp-1208676",
"created_at": "2022-09-04T14:39:48.659944Z",
"structure_string": "Sr4 Br4 Cl4\n1.0\n4.834638 0.000000 0.000000\n0.000000 7.732228 0.000000\n0.000000 0.000000 10.073195\nSr Br Cl\n4 4 4\ndirect\n0.250000 0.726660 0.918189 Sr\n0.750000 0.273340 0.081811 Sr\n0.750000 0.773340 0.418189 Sr\n0.250000 0.226660 0.581811 Sr\n0.250000 0.636263 0.603814 Br\n0.750000 0.363737 0.396186 Br\n0.750000 0.863737 0.103814 Br\n0.250000 0.136263 0.896186 Br\n0.250000 0.484496 0.141344 Cl\n0.750000 0.515504 0.858656 Cl\n0.750000 0.015504 0.641344 Cl\n0.250000 0.984496 0.358656 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Sr",
"density": 3.580305321964671,
"density_atomic": 0.03186730903516077,
"volume": 376.561446928569,
"volume_molar": 18.897550318275936,
"formula_full": "Sr4 Br4 Cl4",
"formula_reduced": "SrBrCl",
"formula_anonymous": "ABC",
"energy": -52.65557394999999,
"energy_per_atom": -4.387964495833333,
"energy_above_hull": null,
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"energy_uncorrected": -48.06357395,
"band_gap": 4.734,
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"total_magnetization": 0.0003622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.633000Z",
"spacegroup": 62
},
{
"id": "mp-567744",
"created_at": "2022-09-04T14:48:05.441470Z",
"structure_string": "Sr4 Br8\n1.0\n4.801764 0.000000 0.000000\n0.000000 7.905894 0.000000\n0.000000 0.000000 11.526257\nSr Br\n4 8\ndirect\n0.250000 0.127151 0.831632 Sr\n0.750000 0.872849 0.168368 Sr\n0.250000 0.372849 0.331632 Sr\n0.750000 0.627151 0.668368 Sr\n0.750000 0.624296 0.391240 Br\n0.250000 0.375704 0.608760 Br\n0.250000 0.632498 0.130230 Br\n0.250000 0.124296 0.108760 Br\n0.250000 0.867502 0.630230 Br\n0.750000 0.367502 0.869770 Br\n0.750000 0.875704 0.891240 Br\n0.750000 0.132498 0.369770 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sr",
"Br"
],
"chemical_system": "Br-Sr",
"density": 3.75593299772142,
"density_atomic": 0.027424653481283902,
"volume": 437.56250222776606,
"volume_molar": 21.95885816427851,
"formula_full": "Sr4 Br8",
"formula_reduced": "SrBr2",
"formula_anonymous": "AB2",
"energy": -49.91497028,
"energy_per_atom": -4.1595808566666665,
"energy_above_hull": null,
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"energy_uncorrected": -45.64297028,
"band_gap": 4.4697000000000005,
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"updated_at": "2021-11-28T01:38:26.176000Z",
"spacegroup": 62
},
{
"id": "mp-1189014",
"created_at": "2022-09-04T14:48:20.661691Z",
"structure_string": "Sr4 Br8 O4\n1.0\n0.000000 4.836223 0.000000\n0.000000 0.000000 8.311836\n11.689507 0.000000 0.000000\nSr Br O\n4 8 4\ndirect\n0.250000 0.113974 0.817422 Sr\n0.250000 0.386026 0.317422 Sr\n0.750000 0.886026 0.182578 Sr\n0.750000 0.613974 0.682578 Sr\n0.250000 0.371108 0.603513 Br\n0.250000 0.128892 0.103513 Br\n0.750000 0.628892 0.396487 Br\n0.750000 0.871108 0.896487 Br\n0.250000 0.641899 0.111715 Br\n0.250000 0.858101 0.611715 Br\n0.750000 0.358101 0.888285 Br\n0.750000 0.141899 0.388285 Br\n0.250000 0.615122 0.742261 O\n0.250000 0.884878 0.242261 O\n0.750000 0.384878 0.257739 O\n0.750000 0.115122 0.757739 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Br",
"O"
],
"chemical_system": "Br-O-Sr",
"density": 3.723664592194527,
"density_atomic": 0.034050265575977054,
"volume": 469.89354500918273,
"volume_molar": 17.686031689129337,
"formula_full": "Sr4 Br8 O4",
"formula_reduced": "SrBr2O",
"formula_anonymous": "ABC2",
"energy": -61.74383962,
"energy_per_atom": -3.85898997625,
"energy_above_hull": null,
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"energy_uncorrected": -58.99583962,
"band_gap": 0.3961,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:33.637000Z",
"spacegroup": 62
},
{
"id": "mp-1202303",
"created_at": "2022-09-04T14:40:22.305966Z",
"structure_string": "Sr4 C12 O24\n1.0\n9.407320 0.000000 0.000000\n0.000000 7.440108 0.000000\n0.000000 1.632403 8.036324\nSr C O\n4 12 24\ndirect\n0.327317 0.543535 0.828838 Sr\n0.827317 0.956465 0.171162 Sr\n0.672683 0.456465 0.171162 Sr\n0.172683 0.043535 0.828838 Sr\n0.600325 0.676738 0.518389 C\n0.100325 0.823262 0.481611 C\n0.399675 0.323262 0.481611 C\n0.899675 0.176738 0.518389 C\n0.698467 0.580768 0.728804 C\n0.198467 0.919232 0.271196 C\n0.301533 0.419232 0.271196 C\n0.801533 0.080768 0.728804 C\n0.503576 0.900175 0.983562 C\n0.003576 0.599825 0.016438 C\n0.496424 0.099825 0.016438 C\n0.996424 0.400175 0.983562 C\n0.609931 0.518608 0.836384 O\n0.109931 0.981392 0.163616 O\n0.390069 0.481392 0.163616 O\n0.890069 0.018608 0.836384 O\n0.403454 0.851574 0.897484 O\n0.903454 0.648426 0.102516 O\n0.596546 0.148426 0.102516 O\n0.096546 0.351574 0.897484 O\n0.475760 0.689625 0.554806 O\n0.975760 0.810375 0.445194 O\n0.524240 0.310375 0.445194 O\n0.024240 0.189625 0.554806 O\n0.680566 0.699357 0.397719 O\n0.180566 0.800643 0.602281 O\n0.319434 0.300643 0.602281 O\n0.819434 0.199357 0.397719 O\n0.608161 0.802953 0.045413 O\n0.108161 0.697047 0.954587 O\n0.391839 0.197047 0.954587 O\n0.891839 0.302953 0.045413 O\n0.824820 0.604375 0.706582 O\n0.324820 0.895625 0.293418 O\n0.175180 0.395625 0.293418 O\n0.675180 0.104375 0.706582 O\n",
"nsites": 40,
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"elements": [
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"C",
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],
"chemical_system": "C-O-Sr",
"density": 2.593789546781377,
"density_atomic": 0.07111437482128061,
"volume": 562.4741847274204,
"volume_molar": 8.468246785736918,
"formula_full": "Sr4 C12 O24",
"formula_reduced": "Sr(CO2)3",
"formula_anonymous": "AB3C6",
"energy": -313.39438158,
"energy_per_atom": -7.8348595395,
"energy_above_hull": null,
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"energy_uncorrected": -296.90638158,
"band_gap": 0.4629,
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"updated_at": "2021-11-28T01:34:50.766000Z",
"spacegroup": 14
},
{
"id": "mp-1201853",
"created_at": "2022-09-04T14:46:04.654021Z",
"structure_string": "Sr4 C12 O28\n1.0\n17.106819 0.000000 0.000000\n0.000000 6.382336 0.000000\n0.000000 5.823621 7.237096\nSr C O\n4 12 28\ndirect\n0.951048 0.853133 0.754387 Sr\n0.548952 0.853133 0.254387 Sr\n0.048952 0.146867 0.245613 Sr\n0.451048 0.146867 0.745613 Sr\n0.722127 0.051337 0.826214 C\n0.777873 0.051337 0.326214 C\n0.277873 0.948663 0.173786 C\n0.222127 0.948663 0.673786 C\n0.021846 0.495729 0.426783 C\n0.478154 0.495729 0.926783 C\n0.978154 0.504271 0.573217 C\n0.521846 0.504271 0.073217 C\n0.794620 0.606619 0.253251 C\n0.705380 0.606619 0.753251 C\n0.205380 0.393381 0.746749 C\n0.294620 0.393381 0.246749 C\n0.736568 0.530681 0.340701 O\n0.763432 0.530681 0.840701 O\n0.263432 0.469319 0.659299 O\n0.236568 0.469319 0.159299 O\n0.772685 0.082785 0.728745 O\n0.727315 0.082785 0.228745 O\n0.227315 0.917215 0.271255 O\n0.272685 0.917215 0.771255 O\n0.055109 0.598060 0.959388 O\n0.444891 0.598060 0.459388 O\n0.944891 0.401940 0.040612 O\n0.555109 0.401940 0.540612 O\n0.017181 0.273571 0.453393 O\n0.482819 0.273571 0.953393 O\n0.982819 0.726429 0.546607 O\n0.517181 0.726429 0.046607 O\n0.672248 0.016568 0.926344 O\n0.827752 0.016568 0.426344 O\n0.327752 0.983432 0.073656 O\n0.172248 0.983432 0.573656 O\n0.057941 0.702872 0.297538 O\n0.442059 0.702872 0.797538 O\n0.942059 0.297128 0.702462 O\n0.557941 0.297128 0.202462 O\n0.852158 0.683318 0.164430 O\n0.647842 0.683318 0.664430 O\n0.147842 0.316682 0.835570 O\n0.352158 0.316682 0.335570 O\n",
"nsites": 44,
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"volume": 790.1567562846525,
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"formula_full": "Sr4 C12 O28",
"formula_reduced": "SrC3O7",
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"energy": -336.68663784,
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"updated_at": "2021-11-28T01:37:15.336000Z",
"spacegroup": 14
},
{
"id": "mp-1197447",
"created_at": "2022-09-04T14:46:07.165976Z",
"structure_string": "Sr4 C16 S16 O16\n1.0\n-8.023944 0.000000 0.000000\n0.000000 0.000000 -11.148495\n0.000000 -11.318724 0.000000\nSr C S O\n4 16 16 16\ndirect\n0.675400 0.262747 0.750000 Sr\n0.175400 0.237253 0.750000 Sr\n0.324600 0.737253 0.250000 Sr\n0.824600 0.762747 0.250000 Sr\n0.956750 0.597848 0.812811 C\n0.456751 0.902152 0.687189 C\n0.043250 0.402152 0.312811 C\n0.543250 0.097848 0.187189 C\n0.043250 0.402152 0.187189 C\n0.543250 0.097848 0.312811 C\n0.956750 0.597848 0.687189 C\n0.456751 0.902152 0.812811 C\n0.938082 0.728880 0.815130 C\n0.438082 0.771120 0.684870 C\n0.061918 0.271120 0.315130 C\n0.561918 0.228880 0.184870 C\n0.061918 0.271120 0.184870 C\n0.561918 0.228880 0.315130 C\n0.938082 0.728880 0.684870 C\n0.438082 0.771120 0.815130 C\n0.958536 0.469577 0.897185 S\n0.458536 0.030423 0.602815 S\n0.041464 0.530423 0.397185 S\n0.541464 0.969577 0.102815 S\n0.041464 0.530423 0.102815 S\n0.541464 0.969577 0.397185 S\n0.958536 0.469577 0.602815 S\n0.458536 0.030423 0.897185 S\n0.907345 0.834790 0.915230 S\n0.407345 0.665210 0.584770 S\n0.092655 0.165210 0.415230 S\n0.592655 0.334790 0.084770 S\n0.092655 0.165210 0.084770 S\n0.592655 0.334790 0.415230 S\n0.907345 0.834790 0.584770 S\n0.407345 0.665210 0.915230 S\n0.414031 0.388851 0.750000 O\n0.914031 0.111149 0.750000 O\n0.585969 0.611149 0.250000 O\n0.085969 0.888851 0.250000 O\n0.940656 0.391234 0.750000 O\n0.440656 0.108766 0.750000 O\n0.059344 0.608766 0.250000 O\n0.559344 0.891234 0.250000 O\n0.104892 0.224693 0.964320 O\n0.604892 0.275307 0.535680 O\n0.895108 0.775307 0.464320 O\n0.395108 0.724693 0.035680 O\n0.895108 0.775307 0.035680 O\n0.395108 0.724693 0.464320 O\n0.104892 0.224693 0.535680 O\n0.604892 0.275307 0.964320 O\n",
"nsites": 52,
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"elements": [
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"volume": 1012.5153186158057,
"volume_molar": 11.725980327616595,
"formula_full": "Sr4 C16 S16 O16",
"formula_reduced": "SrC4(SO)4",
"formula_anonymous": "AB4C4D4",
"energy": -319.54938018,
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"updated_at": "2021-11-28T01:37:26.605000Z",
"spacegroup": 62
},
{
"id": "mp-1247462",
"created_at": "2022-09-04T14:45:59.788547Z",
"structure_string": "Sr4 C2 N4\n1.0\n2.345723 -4.904420 0.000000\n3.730986 4.797660 0.000000\n0.000000 0.000000 5.525379\nSr C N\n4 2 4\ndirect\n0.395755 0.791510 0.742671 Sr\n0.604245 0.208490 0.257329 Sr\n0.104245 0.208490 0.742671 Sr\n0.895755 0.791510 0.257329 Sr\n0.250000 0.500000 0.348158 C\n0.750000 0.500000 0.651842 C\n0.364435 0.728872 0.247614 N\n0.635565 0.271128 0.752386 N\n0.135565 0.271128 0.247614 N\n0.864435 0.728872 0.752386 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.378217029984526,
"density_atomic": 0.06124160796321256,
"volume": 163.28767863193494,
"volume_molar": 9.833413850951565,
"formula_full": "Sr4 C2 N4",
"formula_reduced": "Sr2CN2",
"formula_anonymous": "AB2C2",
"energy": -64.25712928,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:16.331000Z",
"spacegroup": 67
},
{
"id": "mp-9167",
"created_at": "2022-09-04T14:39:08.588856Z",
"structure_string": "Sr4 C4 N8\n1.0\n4.001494 0.000000 0.000000\n0.000000 5.438244 0.000000\n0.000000 0.000000 12.566052\nSr C N\n4 4 8\ndirect\n0.250000 0.386132 0.630422 Sr\n0.750000 0.613868 0.369578 Sr\n0.750000 0.886132 0.869578 Sr\n0.250000 0.113868 0.130422 Sr\n0.750000 0.884289 0.623033 C\n0.250000 0.384289 0.876967 C\n0.750000 0.615711 0.123033 C\n0.250000 0.115711 0.376967 C\n0.250000 0.316682 0.423343 N\n0.250000 0.183318 0.923343 N\n0.750000 0.683318 0.576657 N\n0.750000 0.816682 0.076657 N\n0.250000 0.918025 0.327533 N\n0.750000 0.081975 0.672467 N\n0.750000 0.418025 0.172467 N\n0.250000 0.581975 0.827533 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "C-N-Sr",
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},
{
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"created_at": "2022-09-04T14:43:44.906263Z",
"structure_string": "Sr4 C4 O12\n1.0\n5.163186 0.000000 0.000000\n0.000000 6.136911 0.000000\n0.000000 0.000000 8.511269\nSr C O\n4 4 12\ndirect\n0.250000 0.256126 0.416134 Sr\n0.750000 0.743874 0.583866 Sr\n0.250000 0.756126 0.083866 Sr\n0.750000 0.243874 0.916134 Sr\n0.250000 0.417183 0.758219 C\n0.750000 0.582817 0.241781 C\n0.250000 0.917183 0.741781 C\n0.750000 0.082817 0.258219 C\n0.031955 0.915984 0.818566 O\n0.531955 0.084016 0.181434 O\n0.468045 0.415984 0.681434 O\n0.968045 0.584016 0.318566 O\n0.750000 0.091444 0.410627 O\n0.250000 0.908556 0.589373 O\n0.750000 0.591444 0.089373 O\n0.250000 0.408556 0.910627 O\n0.968045 0.084016 0.181434 O\n0.468045 0.915984 0.818566 O\n0.531955 0.584016 0.318566 O\n0.031955 0.415984 0.681434 O\n",
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"elements": [
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"chemical_system": "C-O-Sr",
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{
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"structure_string": "Sr4 C8 O16\n1.0\n6.905397 0.000000 0.000000\n0.000000 7.454964 0.000000\n0.000000 0.000000 8.779091\nSr C O\n4 8 16\ndirect\n0.997410 0.760873 0.170861 Sr\n0.002590 0.260873 0.329139 Sr\n0.497410 0.739127 0.829139 Sr\n0.502590 0.239127 0.670861 Sr\n0.617877 0.556190 0.193306 C\n0.382123 0.056190 0.306694 C\n0.117877 0.943810 0.806694 C\n0.882123 0.443810 0.693306 C\n0.229228 0.362707 0.991370 C\n0.770772 0.862707 0.508630 C\n0.729228 0.137293 0.008630 C\n0.270772 0.637293 0.491370 C\n0.749745 0.494300 0.275750 O\n0.250255 0.994300 0.224250 O\n0.249745 0.005700 0.724250 O\n0.750255 0.505700 0.775750 O\n0.622465 0.681893 0.097726 O\n0.377535 0.181893 0.402274 O\n0.122465 0.818107 0.902274 O\n0.877535 0.318107 0.597726 O\n0.343106 0.419774 0.892151 O\n0.656894 0.919774 0.607849 O\n0.843106 0.080226 0.107849 O\n0.156894 0.580226 0.392151 O\n0.131931 0.439322 0.092888 O\n0.868069 0.939322 0.407112 O\n0.631931 0.060678 0.907112 O\n0.368069 0.560678 0.592888 O\n",
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"volume": 451.9430925846052,
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"formula_full": "Sr4 C8 O16",
"formula_reduced": "Sr(CO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:56.585000Z",
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}
]
}