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{
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{
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"structure_string": "Ce2 Mn2 Si4\n1.0\n2.033522 -8.584124 0.000000\n2.033522 8.584124 0.000000\n0.000000 0.000000 3.984818\nCe Mn Si\n2 2 4\ndirect\n0.103090 0.896910 0.250000 Ce\n0.896910 0.103090 0.750000 Ce\n0.248726 0.751274 0.750000 Mn\n0.751274 0.248726 0.250000 Mn\n0.322679 0.677321 0.250000 Si\n0.677321 0.322679 0.750000 Si\n0.535767 0.464233 0.750000 Si\n0.464233 0.535767 0.250000 Si\n",
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"formula_full": "Ce2 Mn2 Si4",
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{
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"created_at": "2022-09-04T14:47:29.656374Z",
"structure_string": "Na2 Fe2 W4 O16\n1.0\n5.829680 0.000000 0.000000\n0.000000 5.077779 0.000000\n0.000000 0.161092 10.024697\nNa Fe W O\n2 2 4 16\ndirect\n0.687744 0.750000 0.500000 Na\n0.312256 0.250000 0.500000 Na\n0.660807 0.750000 0.000000 Fe\n0.339193 0.250000 0.000000 Fe\n0.176267 0.760466 0.764440 W\n0.176267 0.739534 0.235560 W\n0.823733 0.239534 0.235560 W\n0.823733 0.260466 0.764440 W\n0.124815 0.077385 0.874883 O\n0.124815 0.422615 0.125117 O\n0.875185 0.922615 0.125117 O\n0.875185 0.577385 0.874883 O\n0.090595 0.448563 0.670978 O\n0.090595 0.051437 0.329022 O\n0.909405 0.551437 0.329022 O\n0.909405 0.948563 0.670978 O\n0.375117 0.591501 0.892472 O\n0.375117 0.908499 0.107528 O\n0.624883 0.408499 0.107528 O\n0.624883 0.091501 0.892472 O\n0.623288 0.378547 0.645921 O\n0.623288 0.121453 0.354079 O\n0.376712 0.621453 0.354079 O\n0.376712 0.878547 0.645921 O\n",
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{
"id": "mp-1191862",
"created_at": "2022-09-04T14:47:55.960956Z",
"structure_string": "Ca4 Zn6 Sn12\n1.0\n3.197427 -13.653551 0.000000\n3.197427 13.653551 0.000000\n0.000000 0.000000 6.393270\nCa Zn Sn\n4 6 12\ndirect\n0.401441 0.598559 0.750000 Ca\n0.598559 0.401441 0.250000 Ca\n0.097087 0.902913 0.750000 Ca\n0.902913 0.097087 0.250000 Ca\n0.719011 0.719011 0.000000 Zn\n0.719011 0.719011 0.500000 Zn\n0.280989 0.280989 0.000000 Zn\n0.280989 0.280989 0.500000 Zn\n0.850566 0.149434 0.750000 Zn\n0.149434 0.850566 0.250000 Zn\n0.465434 0.072154 0.980649 Sn\n0.072154 0.465434 0.019351 Sn\n0.465434 0.072154 0.519351 Sn\n0.072154 0.465434 0.480649 Sn\n0.534566 0.927846 0.019351 Sn\n0.927846 0.534566 0.980649 Sn\n0.534566 0.927846 0.480649 Sn\n0.927846 0.534566 0.519351 Sn\n0.948057 0.051943 0.750000 Sn\n0.051943 0.948057 0.250000 Sn\n0.569466 0.430534 0.750000 Sn\n0.430534 0.569466 0.250000 Sn\n",
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"density": 5.88192242538345,
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"volume": 558.2121645589709,
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"formula_full": "Ca4 Zn6 Sn12",
"formula_reduced": "Ca2(ZnSn2)3",
"formula_anonymous": "A2B3C6",
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"updated_at": "2021-11-28T01:38:22.033000Z",
"spacegroup": 63
},
{
"id": "mp-20370",
"created_at": "2022-09-04T14:47:30.177417Z",
"structure_string": "U2 Cu2 P2 O2\n1.0\n3.752316 0.000000 0.000000\n0.000000 3.752316 0.000000\n0.000000 0.000000 8.280137\nU Cu P O\n2 2 2 2\ndirect\n0.000000 0.500000 0.336651 U\n0.500000 0.000000 0.663349 U\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.177361 P\n0.000000 0.500000 0.822639 P\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "U2 Cu2 P2 O2",
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},
{
"id": "mp-1105054",
"created_at": "2022-09-04T14:47:30.464929Z",
"structure_string": "Fe2 S2 O10\n1.0\n-3.135887 -3.682179 -1.940398\n3.135887 -3.682179 1.940398\n-3.018633 3.682179 5.492422\nFe S O\n2 2 10\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.871845 0.621845 0.250000 S\n0.128155 0.378155 0.750000 S\n0.660827 0.681645 0.340690 O\n0.840954 0.320136 0.159310 O\n0.339173 0.318355 0.659310 O\n0.159046 0.679864 0.840690 O\n0.839220 0.262092 0.577694 O\n0.184398 0.261526 0.922306 O\n0.160780 0.737908 0.422306 O\n0.815602 0.738474 0.077694 O\n0.323041 0.073041 0.250000 O\n0.676959 0.926959 0.750000 O\n",
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{
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"structure_string": "C4 N6\n1.0\n2.224600 -3.792406 0.000000\n2.224600 3.792406 0.000000\n0.000000 0.000000 3.998972\nC N\n4 6\ndirect\n0.330382 0.993292 0.502020 C\n0.993292 0.330382 0.502020 C\n0.669618 0.006708 0.002020 C\n0.006708 0.669618 0.002020 C\n0.330743 0.943727 0.862695 N\n0.943727 0.330743 0.862695 N\n0.669257 0.056273 0.362695 N\n0.056273 0.669257 0.362695 N\n0.710058 0.710058 0.908570 N\n0.289942 0.289942 0.408570 N\n",
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{
"id": "mp-640442",
"created_at": "2022-09-04T14:47:43.481964Z",
"structure_string": "Na34 In24 Ga58\n1.0\n0.000000 11.009253 11.009253\n11.009253 0.000000 11.009253\n11.009253 11.009253 0.000000\nNa In Ga\n34 24 58\ndirect\n0.496092 0.884324 0.123492 Na\n0.275116 0.908295 0.908295 Na\n0.496092 0.123492 0.884324 Na\n0.123492 0.884324 0.496092 Na\n0.126508 0.753908 0.753908 Na\n0.365676 0.753908 0.126508 Na\n0.123492 0.496092 0.884324 Na\n0.250000 0.250000 0.250000 Na\n0.974884 0.341705 0.341705 Na\n0.341705 0.974884 0.341705 Na\n0.341705 0.341705 0.974884 Na\n0.753908 0.126508 0.753908 Na\n0.365676 0.753908 0.753908 Na\n0.884324 0.496092 0.496092 Na\n0.496092 0.496092 0.123492 Na\n0.496092 0.884324 0.496092 Na\n0.753908 0.365676 0.126508 Na\n0.126508 0.365676 0.753908 Na\n0.908295 0.275116 0.908295 Na\n0.753908 0.753908 0.126508 Na\n0.753908 0.365676 0.753908 Na\n0.496092 0.123492 0.496092 Na\n0.753908 0.126508 0.365676 Na\n0.000000 0.000000 0.000000 Na\n0.123492 0.496092 0.496092 Na\n0.908295 0.908295 0.908295 Na\n0.884324 0.123492 0.496092 Na\n0.126508 0.753908 0.365676 Na\n0.496092 0.496092 0.884324 Na\n0.341705 0.341705 0.341705 Na\n0.753908 0.753908 0.365676 Na\n0.908295 0.908295 0.275116 Na\n0.884324 0.496092 0.123492 Na\n0.365676 0.126508 0.753908 Na\n0.742674 0.353291 0.353291 In\n0.896709 0.896709 0.507326 In\n0.507326 0.699255 0.896709 In\n0.353291 0.550745 0.742674 In\n0.353291 0.550745 0.353291 In\n0.353291 0.353291 0.742674 In\n0.353291 0.742674 0.550745 In\n0.742674 0.550745 0.353291 In\n0.507326 0.896709 0.896709 In\n0.896709 0.507326 0.699255 In\n0.699255 0.896709 0.896709 In\n0.550745 0.353291 0.353291 In\n0.550745 0.353291 0.742674 In\n0.742674 0.353291 0.550745 In\n0.550745 0.742674 0.353291 In\n0.896709 0.507326 0.896709 In\n0.896709 0.699255 0.896709 In\n0.896709 0.699255 0.507326 In\n0.507326 0.896709 0.699255 In\n0.353291 0.742674 0.353291 In\n0.353291 0.353291 0.550745 In\n0.699255 0.896709 0.507326 In\n0.699255 0.507326 0.896709 In\n0.896709 0.896709 0.699255 In\n0.234873 0.942698 0.234873 Ga\n0.131173 0.783668 0.953986 Ga\n0.585178 0.244465 0.585178 Ga\n0.015127 0.662444 0.307302 Ga\n0.131173 0.131173 0.953986 Ga\n0.234873 0.942698 0.587556 Ga\n0.015127 0.015127 0.662444 Ga\n0.005535 0.664822 0.664822 Ga\n0.783668 0.953986 0.131173 Ga\n0.131173 0.783668 0.131173 Ga\n0.942698 0.587556 0.234873 Ga\n0.118827 0.118827 0.466332 Ga\n0.783668 0.131173 0.953986 Ga\n0.585178 0.585178 0.585178 Ga\n0.296014 0.118827 0.118827 Ga\n0.131173 0.953986 0.131173 Ga\n0.587556 0.234873 0.942698 Ga\n0.662444 0.015127 0.307302 Ga\n0.664822 0.664822 0.005535 Ga\n0.296014 0.466332 0.118827 Ga\n0.118827 0.466332 0.118827 Ga\n0.118827 0.466332 0.296014 Ga\n0.131173 0.131173 0.783668 Ga\n0.307302 0.015127 0.015127 Ga\n0.466332 0.118827 0.296014 Ga\n0.750000 0.750000 0.750000 Ga\n0.234873 0.234873 0.587556 Ga\n0.244465 0.585178 0.585178 Ga\n0.015127 0.307302 0.662444 Ga\n0.664822 0.664822 0.664822 Ga\n0.587556 0.234873 0.234873 Ga\n0.131173 0.953986 0.783668 Ga\n0.953986 0.131173 0.131173 Ga\n0.783668 0.131173 0.131173 Ga\n0.664822 0.005535 0.664822 Ga\n0.015127 0.662444 0.015127 Ga\n0.118827 0.118827 0.296014 Ga\n0.585178 0.585178 0.244465 Ga\n0.662444 0.307302 0.015127 Ga\n0.015127 0.015127 0.307302 Ga\n0.466332 0.118827 0.118827 Ga\n0.587556 0.942698 0.234873 Ga\n0.942698 0.234873 0.234873 Ga\n0.662444 0.015127 0.015127 Ga\n0.234873 0.587556 0.234873 Ga\n0.307302 0.662444 0.015127 Ga\n0.466332 0.296014 0.118827 Ga\n0.118827 0.296014 0.118827 Ga\n0.953986 0.783668 0.131173 Ga\n0.234873 0.587556 0.942698 Ga\n0.942698 0.234873 0.587556 Ga\n0.118827 0.296014 0.466332 Ga\n0.500000 0.500000 0.500000 Ga\n0.296014 0.118827 0.466332 Ga\n0.953986 0.131173 0.783668 Ga\n0.307302 0.015127 0.662444 Ga\n0.234873 0.234873 0.942698 Ga\n0.015127 0.307302 0.015127 Ga\n",
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{
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"created_at": "2022-09-04T14:47:55.417696Z",
"structure_string": "Hg32 As16 Br24\n1.0\n13.028900 0.000000 0.000000\n0.000000 13.028900 0.000000\n0.000000 0.000000 13.028900\nHg As Br\n32 16 24\ndirect\n0.032640 0.998767 0.254733 Hg\n0.254733 0.032640 0.998767 Hg\n0.998767 0.254733 0.032640 Hg\n0.501233 0.745267 0.532640 Hg\n0.754733 0.467360 0.001233 Hg\n0.001233 0.754733 0.467360 Hg\n0.245267 0.967360 0.498767 Hg\n0.745267 0.532640 0.501233 Hg\n0.498767 0.245267 0.967360 Hg\n0.532640 0.501233 0.745267 Hg\n0.967360 0.498767 0.245267 Hg\n0.467360 0.001233 0.754733 Hg\n0.967360 0.001233 0.745267 Hg\n0.745267 0.967360 0.001233 Hg\n0.001233 0.745267 0.967360 Hg\n0.498767 0.254733 0.467360 Hg\n0.245267 0.532640 0.998767 Hg\n0.998767 0.245267 0.532640 Hg\n0.754733 0.032640 0.501233 Hg\n0.254733 0.467360 0.498767 Hg\n0.501233 0.754733 0.032640 Hg\n0.467360 0.498767 0.254733 Hg\n0.032640 0.501233 0.754733 Hg\n0.532640 0.998767 0.245267 Hg\n0.222858 0.222858 0.222858 Hg\n0.277142 0.777142 0.722858 Hg\n0.722858 0.277142 0.777142 Hg\n0.777142 0.722858 0.277142 Hg\n0.777142 0.777142 0.777142 Hg\n0.722858 0.222858 0.277142 Hg\n0.277142 0.722858 0.222858 Hg\n0.222858 0.277142 0.722858 Hg\n0.445843 0.445843 0.445843 As\n0.054157 0.554157 0.945843 As\n0.945843 0.054157 0.554157 As\n0.554157 0.945843 0.054157 As\n0.554157 0.554157 0.554157 As\n0.945843 0.445843 0.054157 As\n0.054157 0.945843 0.445843 As\n0.445843 0.054157 0.945843 As\n0.108834 0.108834 0.108834 As\n0.391166 0.891166 0.608834 As\n0.608834 0.391166 0.891166 As\n0.891166 0.608834 0.391166 As\n0.891166 0.891166 0.891166 As\n0.608834 0.108834 0.391166 As\n0.391166 0.608834 0.108834 As\n0.108834 0.391166 0.608834 As\n0.185931 0.433288 0.266212 Br\n0.266212 0.185931 0.433288 Br\n0.433288 0.266212 0.185931 Br\n0.066712 0.733788 0.685931 Br\n0.766212 0.314069 0.566712 Br\n0.566712 0.766212 0.314069 Br\n0.233788 0.814069 0.933288 Br\n0.733788 0.685931 0.066712 Br\n0.933288 0.233788 0.814069 Br\n0.685931 0.066712 0.733788 Br\n0.814069 0.933288 0.233788 Br\n0.314069 0.566712 0.766212 Br\n0.814069 0.566712 0.733788 Br\n0.733788 0.814069 0.566712 Br\n0.566712 0.733788 0.814069 Br\n0.933288 0.266212 0.314069 Br\n0.233788 0.685931 0.433288 Br\n0.433288 0.233788 0.685931 Br\n0.766212 0.185931 0.066712 Br\n0.266212 0.314069 0.933288 Br\n0.066712 0.766212 0.185931 Br\n0.314069 0.933288 0.266212 Br\n0.185931 0.066712 0.766212 Br\n0.685931 0.433288 0.233788 Br\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Hg",
"density": 7.159145522279027,
"density_atomic": 0.0325543661698822,
"volume": 2211.684897327569,
"volume_molar": 18.498719122878846,
"formula_full": "Hg32 As16 Br24",
"formula_reduced": "Hg4As2Br3",
"formula_anonymous": "A2B3C4",
"energy": -156.36971372,
"energy_per_atom": -2.1718015794444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.55371372,
"band_gap": 1.3458,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.600000Z",
"spacegroup": 205
},
{
"id": "mp-1199462",
"created_at": "2022-09-04T14:47:29.563180Z",
"structure_string": "Tc4 C20 Cl4 O20\n1.0\n6.066773 0.000000 0.000000\n0.000000 11.728930 0.000000\n0.000000 0.000000 11.785505\nTc C Cl O\n4 20 4 20\ndirect\n0.050833 0.875332 0.250000 Tc\n0.449167 0.375332 0.250000 Tc\n0.949167 0.124668 0.750000 Tc\n0.550833 0.624668 0.750000 Tc\n0.191050 0.970801 0.128539 C\n0.308950 0.470801 0.371461 C\n0.808950 0.029199 0.628539 C\n0.691050 0.529199 0.871461 C\n0.808950 0.029199 0.871461 C\n0.691050 0.529199 0.628539 C\n0.191050 0.970801 0.371461 C\n0.308950 0.470801 0.128539 C\n0.916703 0.775711 0.371390 C\n0.583297 0.275711 0.128610 C\n0.083297 0.224289 0.871390 C\n0.416703 0.724289 0.628610 C\n0.083297 0.224289 0.628610 C\n0.416703 0.724289 0.871390 C\n0.916703 0.775711 0.128610 C\n0.583297 0.275711 0.371390 C\n0.795400 0.971987 0.250000 C\n0.704600 0.471987 0.250000 C\n0.204600 0.028013 0.750000 C\n0.295400 0.528013 0.750000 C\n0.381412 0.749024 0.250000 Cl\n0.118588 0.249024 0.250000 Cl\n0.618588 0.250976 0.750000 Cl\n0.881412 0.750976 0.750000 Cl\n0.264714 0.024313 0.055942 O\n0.235286 0.524313 0.444058 O\n0.735286 0.975687 0.555942 O\n0.764714 0.475687 0.944058 O\n0.735286 0.975687 0.944058 O\n0.764714 0.475687 0.555942 O\n0.264714 0.024313 0.444058 O\n0.235286 0.524313 0.055942 O\n0.840749 0.719706 0.441262 O\n0.659251 0.219706 0.058738 O\n0.159251 0.280294 0.941262 O\n0.340749 0.780294 0.558738 O\n0.159251 0.280294 0.558738 O\n0.340749 0.780294 0.941262 O\n0.840749 0.719706 0.058738 O\n0.659251 0.219706 0.441262 O\n0.642079 0.031436 0.250000 O\n0.857921 0.531436 0.250000 O\n0.357921 0.968564 0.750000 O\n0.142079 0.468564 0.750000 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Tc",
"density": 2.166245337804735,
"density_atomic": 0.05723700508166991,
"volume": 838.6183017701594,
"volume_molar": 10.521411369108451,
"formula_full": "Tc4 C20 Cl4 O20",
"formula_reduced": "TcC5ClO5",
"formula_anonymous": "ABC5D5",
"energy": -384.4141598,
"energy_per_atom": -8.008628329166667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -368.2181598,
"band_gap": 2.6834,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.748000Z",
"spacegroup": 62
},
{
"id": "mp-1189806",
"created_at": "2022-09-04T14:47:36.158772Z",
"structure_string": "Yb4 Cu2 Ge12\n1.0\n4.145006 4.035815 0.000000\n-4.145006 4.035815 0.000000\n0.000000 1.978718 10.787348\nYb Cu Ge\n4 2 12\ndirect\n0.334022 0.834381 0.663430 Yb\n0.834381 0.334022 0.663430 Yb\n0.665978 0.165619 0.336570 Yb\n0.165619 0.665978 0.336570 Yb\n0.302379 0.302379 0.786651 Cu\n0.697621 0.697621 0.213349 Cu\n0.000860 0.000860 0.884217 Ge\n0.999140 0.999140 0.115783 Ge\n0.556773 0.556773 0.884088 Ge\n0.443227 0.443227 0.115912 Ge\n0.859264 0.859264 0.580123 Ge\n0.140736 0.140736 0.419877 Ge\n0.355345 0.355345 0.561228 Ge\n0.644655 0.644655 0.438772 Ge\n0.554762 0.002724 0.884784 Ge\n0.002724 0.554762 0.884784 Ge\n0.445238 0.997276 0.115216 Ge\n0.997276 0.445238 0.115216 Ge\n",
"nsites": 18,
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"elements": [
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"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Yb",
"density": 7.779902276007612,
"density_atomic": 0.04987367908256256,
"volume": 360.9118142297503,
"volume_molar": 12.074787484658485,
"formula_full": "Yb4 Cu2 Ge12",
"formula_reduced": "Yb2CuGe6",
"formula_anonymous": "AB2C6",
"energy": -76.77051019,
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"band_gap": 0.0,
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"total_magnetization": 4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.478000Z",
"spacegroup": 12
},
{
"id": "mp-552547",
"created_at": "2022-09-04T14:47:56.648983Z",
"structure_string": "Sr2 Bi2 I2 O4\n1.0\n2.975032 -6.933588 0.000000\n2.975032 6.933588 0.000000\n0.000000 0.000000 5.823270\nSr Bi I O\n2 2 2 4\ndirect\n0.907078 0.092922 0.750000 Sr\n0.092922 0.907078 0.250000 Sr\n0.572907 0.427093 0.750000 Bi\n0.427093 0.572907 0.250000 Bi\n0.244902 0.755098 0.750000 I\n0.755098 0.244902 0.250000 I\n0.267273 0.267273 0.000000 O\n0.267273 0.267273 0.500000 O\n0.732727 0.732727 0.500000 O\n0.732727 0.732727 0.000000 O\n",
"nsites": 10,
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"elements": [
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"I",
"O"
],
"chemical_system": "Bi-I-O-Sr",
"density": 6.296864929546651,
"density_atomic": 0.04162491925206877,
"volume": 240.24070628084155,
"volume_molar": 14.467633495050439,
"formula_full": "Sr2 Bi2 I2 O4",
"formula_reduced": "SrBiIO2",
"formula_anonymous": "ABCD2",
"energy": -55.97307835000001,
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"energy_above_hull": null,
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"energy_uncorrected": -52.46707835000001,
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"updated_at": "2021-11-28T01:38:17.118000Z",
"spacegroup": 63
}
]
}