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{
"id": "mp-1208502",
"created_at": "2022-09-04T14:43:20.292019Z",
"structure_string": "Sr4 Zn2 Ge4 S12 O2\n1.0\n0.000000 0.000000 6.260327\n9.538660 0.000000 0.000000\n0.000000 9.538660 0.000000\nSr Zn Ge S O\n4 2 4 12 2\ndirect\n0.500759 0.159808 0.659808 Sr\n0.500759 0.840192 0.340192 Sr\n0.499241 0.659808 0.840192 Sr\n0.499241 0.340192 0.159808 Sr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.930078 0.626606 0.126606 Ge\n0.930078 0.373394 0.873394 Ge\n0.069922 0.126606 0.373394 Ge\n0.069922 0.873394 0.626606 Ge\n0.240572 0.062016 0.177444 S\n0.240572 0.937984 0.822556 S\n0.759428 0.177444 0.937984 S\n0.759428 0.437984 0.677444 S\n0.759428 0.822556 0.062016 S\n0.759428 0.562016 0.322556 S\n0.240572 0.322556 0.437984 S\n0.240572 0.677444 0.562016 S\n0.277019 0.633639 0.133639 S\n0.277019 0.366361 0.866361 S\n0.722981 0.133639 0.366361 S\n0.722981 0.866361 0.633639 S\n0.189167 0.000000 0.500000 O\n0.810833 0.500000 0.000000 O\n",
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},
{
"id": "mp-723483",
"created_at": "2022-09-04T14:40:06.769161Z",
"structure_string": "Sr4 Zn2 H12 O12\n1.0\n6.822614 0.000000 0.000000\n0.000000 6.341773 0.000000\n0.000000 5.664055 9.634924\nSr Zn H O\n4 2 12 12\ndirect\n0.575426 0.171552 0.650741 Sr\n0.924574 0.171552 0.150741 Sr\n0.424574 0.828448 0.349259 Sr\n0.075426 0.828448 0.849259 Sr\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.677292 0.821265 0.581124 H\n0.822708 0.821265 0.081124 H\n0.322708 0.178735 0.418876 H\n0.177292 0.178735 0.918876 H\n0.739119 0.912536 0.520642 H\n0.760881 0.912536 0.020642 H\n0.260881 0.087464 0.479358 H\n0.239119 0.087464 0.979358 H\n0.221978 0.518872 0.153858 H\n0.278022 0.518872 0.653858 H\n0.778022 0.481128 0.846142 H\n0.721978 0.481128 0.346142 H\n0.614445 0.216562 0.251269 O\n0.885555 0.216562 0.751269 O\n0.385555 0.783438 0.748731 O\n0.114445 0.783438 0.248731 O\n0.702131 0.528742 0.416050 O\n0.797869 0.528742 0.916050 O\n0.297869 0.471258 0.583950 O\n0.202131 0.471258 0.083950 O\n0.063752 0.840521 0.363663 O\n0.436248 0.840521 0.863663 O\n0.936248 0.159479 0.636337 O\n0.563752 0.159479 0.136337 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.730075076419327,
"density_atomic": 0.07196336582111458,
"volume": 416.8787779406196,
"volume_molar": 8.368342268717313,
"formula_full": "Sr4 Zn2 H12 O12",
"formula_reduced": "Sr2Zn(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -148.54966536,
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"updated_at": "2021-11-28T01:34:51.612000Z",
"spacegroup": 14
},
{
"id": "mp-559614",
"created_at": "2022-09-04T14:42:20.232563Z",
"structure_string": "Sr4 Zn2 Re2 O12\n1.0\n5.664162 0.000000 0.000000\n0.000000 5.671997 0.000000\n0.000000 5.675591 8.010652\nSr Zn Re O\n4 2 2 12\ndirect\n0.517431 0.254305 0.249194 Sr\n0.017431 0.745695 0.250806 Sr\n0.482569 0.745695 0.750806 Sr\n0.982569 0.254305 0.749194 Sr\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.235643 0.689136 0.525496 O\n0.764357 0.310864 0.474504 O\n0.735643 0.310864 0.974504 O\n0.216059 0.265352 0.970861 O\n0.998051 0.206334 0.239971 O\n0.501949 0.206334 0.739971 O\n0.283941 0.265352 0.470861 O\n0.264357 0.689136 0.025496 O\n0.001949 0.793666 0.760029 O\n0.716059 0.734648 0.529139 O\n0.783941 0.734648 0.029139 O\n0.498051 0.793666 0.260029 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Re-Sr-Zn",
"density": 6.747123739295516,
"density_atomic": 0.07771242686696425,
"volume": 257.3590969464634,
"volume_molar": 7.749263538390445,
"formula_full": "Sr4 Zn2 Re2 O12",
"formula_reduced": "Sr2ZnReO6",
"formula_anonymous": "ABC2D6",
"energy": -144.73631229,
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"updated_at": "2021-11-28T01:35:42.642000Z",
"spacegroup": 14
},
{
"id": "mp-1191240",
"created_at": "2022-09-04T14:41:14.449970Z",
"structure_string": "Sr4 Zn2 Si4 O14\n1.0\n8.097701 0.000000 0.000000\n0.000000 8.097701 0.000000\n0.000000 0.000000 5.240277\nSr Zn Si O\n4 2 4 14\ndirect\n0.333780 0.833780 0.507019 Sr\n0.166220 0.333780 0.492981 Sr\n0.666220 0.166220 0.507019 Sr\n0.833780 0.666220 0.492981 Sr\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.138528 0.638528 0.949399 Si\n0.361472 0.138528 0.050601 Si\n0.861472 0.361472 0.949399 Si\n0.638528 0.861472 0.050601 Si\n0.500000 0.000000 0.158398 O\n0.000000 0.500000 0.841602 O\n0.140287 0.640287 0.258177 O\n0.359713 0.140287 0.741823 O\n0.859713 0.359713 0.258177 O\n0.640287 0.859713 0.741823 O\n0.308874 0.579827 0.802097 O\n0.191126 0.079827 0.197903 O\n0.691126 0.420173 0.802097 O\n0.808874 0.920173 0.197903 O\n0.579827 0.691126 0.197903 O\n0.920173 0.191126 0.802097 O\n0.420173 0.308874 0.197903 O\n0.079827 0.808874 0.802097 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "O-Si-Sr-Zn",
"density": 3.9512003111123475,
"density_atomic": 0.06984471085324183,
"volume": 343.61943383843277,
"volume_molar": 8.622185826860623,
"formula_full": "Sr4 Zn2 Si4 O14",
"formula_reduced": "Sr2ZnSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -176.60817294,
"energy_per_atom": -7.3586738725,
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"updated_at": "2021-11-28T01:35:15.909000Z",
"spacegroup": 113
},
{
"id": "mp-1105272",
"created_at": "2022-09-04T14:41:10.668794Z",
"structure_string": "Sr4 Zn2 W2 O12\n1.0\n5.675283 0.000000 0.000000\n0.000000 5.736511 0.000000\n0.000000 5.749772 8.043358\nSr Zn W O\n4 2 2 12\ndirect\n0.012899 0.753356 0.250034 Sr\n0.487101 0.753356 0.750034 Sr\n0.987101 0.246644 0.749966 Sr\n0.512899 0.246644 0.249966 Sr\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.759506 0.749532 0.470271 O\n0.740494 0.749532 0.970271 O\n0.240494 0.250468 0.529729 O\n0.259506 0.250468 0.029729 O\n0.279396 0.787997 0.470035 O\n0.220604 0.787997 0.970035 O\n0.720604 0.212003 0.529965 O\n0.779396 0.212003 0.029965 O\n0.494716 0.681801 0.260983 O\n0.005284 0.681801 0.760983 O\n0.505284 0.318199 0.739017 O\n0.994716 0.318199 0.239017 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.601078424824463,
"density_atomic": 0.07637605868642934,
"volume": 261.8621639290434,
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"formula_full": "Sr4 Zn2 W2 O12",
"formula_reduced": "Sr2ZnWO6",
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"energy": -148.22311266,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:17.769000Z",
"spacegroup": 14
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{
"id": "mp-28802",
"created_at": "2022-09-04T14:48:27.952583Z",
"structure_string": "Sr4 Zn3 F14\n1.0\n3.452047 -5.979121 0.000000\n3.452047 5.979121 0.000000\n0.000000 0.000000 7.220800\nSr Zn F\n4 3 14\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.000000 Sr\n0.000000 0.000000 0.759672 Sr\n0.000000 0.000000 0.240328 Sr\n0.535031 0.000000 0.500000 Zn\n0.464969 0.464969 0.500000 Zn\n0.000000 0.535031 0.500000 Zn\n0.238769 0.000000 0.500000 F\n0.000000 0.607450 0.232591 F\n0.392550 0.392550 0.232591 F\n0.666667 0.333333 0.500000 F\n0.333333 0.666667 0.500000 F\n0.607450 0.000000 0.232591 F\n0.761231 0.761231 0.500000 F\n0.734520 0.734520 0.000000 F\n0.000000 0.265480 0.000000 F\n0.265480 0.000000 0.000000 F\n0.607450 0.000000 0.767409 F\n0.000000 0.607450 0.767409 F\n0.392550 0.392550 0.767409 F\n0.000000 0.238769 0.500000 F\n",
"nsites": 21,
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"density": 4.527326306019912,
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"volume": 298.0776092330574,
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"formula_full": "Sr4 Zn3 F14",
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"energy": -111.14591812,
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"updated_at": "2021-11-28T01:39:20.756000Z",
"spacegroup": 189
},
{
"id": "mp-1218390",
"created_at": "2022-09-04T14:43:43.694241Z",
"structure_string": "Sr4 Zn3 Si5\n1.0\n2.131819 -3.692419 0.000000\n2.131819 3.692419 0.000000\n0.000000 0.000000 18.294598\nSr Zn Si\n4 3 5\ndirect\n0.333333 0.666667 0.126264 Sr\n0.333333 0.666667 0.625046 Sr\n0.333333 0.666667 0.374954 Sr\n0.333333 0.666667 0.873736 Sr\n0.666667 0.333333 0.500000 Zn\n0.000000 0.000000 0.249096 Zn\n0.000000 0.000000 0.750904 Zn\n0.666667 0.333333 0.251070 Si\n0.666667 0.333333 0.748930 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n",
"nsites": 12,
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],
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"volume": 288.014380242631,
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"formula_full": "Sr4 Zn3 Si5",
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"energy": -42.17534547,
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"updated_at": "2021-11-28T01:36:17.433000Z",
"spacegroup": 187
},
{
"id": "mp-12724",
"created_at": "2022-09-04T14:39:32.326649Z",
"structure_string": "Sr4 Zn4\n1.0\n4.600355 0.000000 0.000000\n0.000000 6.390208 0.000000\n0.000000 0.000000 8.689753\nSr Zn\n4 4\ndirect\n0.750000 0.883489 0.821618 Sr\n0.250000 0.116511 0.178382 Sr\n0.250000 0.383489 0.678382 Sr\n0.750000 0.616511 0.321618 Sr\n0.750000 0.101259 0.472106 Zn\n0.250000 0.898741 0.527894 Zn\n0.250000 0.601259 0.027894 Zn\n0.750000 0.398741 0.972106 Zn\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Sr-Zn",
"density": 3.97895525882099,
"density_atomic": 0.0313167159880061,
"volume": 255.45462694951465,
"volume_molar": 19.22979651604083,
"formula_full": "Sr4 Zn4",
"formula_reduced": "SrZn",
"formula_anonymous": "AB",
"energy": -13.46748581,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.565000Z",
"spacegroup": 62
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{
"id": "mp-1195266",
"created_at": "2022-09-04T14:45:07.264854Z",
"structure_string": "Sr4 Zn4 As4 H4 O20\n1.0\n0.000000 0.000000 6.139091\n7.768117 0.000000 0.000000\n0.000000 9.424502 0.000000\nSr Zn As H O\n4 4 4 4 20\ndirect\n0.028442 0.365856 0.831969 Sr\n0.528442 0.134144 0.168031 Sr\n0.971558 0.865856 0.668031 Sr\n0.471558 0.634144 0.331969 Sr\n0.266085 0.765188 0.989566 Zn\n0.766085 0.734812 0.010434 Zn\n0.733915 0.265188 0.510434 Zn\n0.233915 0.234812 0.489566 Zn\n0.985824 0.378906 0.182901 As\n0.485824 0.121094 0.817099 As\n0.014176 0.878906 0.317099 As\n0.514176 0.621094 0.682901 As\n0.989528 0.997145 0.987259 H\n0.489528 0.502855 0.012741 H\n0.010472 0.497145 0.512741 H\n0.510472 0.002855 0.487259 H\n0.009601 0.554529 0.067966 O\n0.509601 0.945471 0.932034 O\n0.990399 0.054529 0.432034 O\n0.490399 0.445471 0.567966 O\n0.933141 0.208523 0.070648 O\n0.433141 0.291477 0.929352 O\n0.066859 0.708523 0.429352 O\n0.566859 0.791477 0.570648 O\n0.270713 0.643158 0.774114 O\n0.770713 0.856842 0.225886 O\n0.729287 0.143158 0.725886 O\n0.229287 0.356842 0.274114 O\n0.741061 0.608044 0.791477 O\n0.241061 0.891956 0.208523 O\n0.258939 0.108044 0.708523 O\n0.758939 0.391956 0.291477 O\n0.997120 0.887357 0.934023 O\n0.497120 0.612643 0.065977 O\n0.002880 0.387357 0.565977 O\n0.502880 0.112643 0.434023 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.5659046292396335,
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"volume": 449.44674553829645,
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"formula_full": "Sr4 Zn4 As4 H4 O20",
"formula_reduced": "SrZnAsHO5",
"formula_anonymous": "ABCDE5",
"energy": -221.10793857,
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"updated_at": "2021-11-28T01:36:51.360000Z",
"spacegroup": 19
},
{
"id": "mp-1104042",
"created_at": "2022-09-04T14:40:29.345176Z",
"structure_string": "Sr4 Zn4 As6\n1.0\n2.165239 8.194311 0.000000\n-2.165239 8.194311 0.000000\n0.000000 7.169568 9.733503\nSr Zn As\n4 4 6\ndirect\n0.266735 0.266735 0.336570 Sr\n0.733265 0.733265 0.663430 Sr\n0.393948 0.393948 0.949988 Sr\n0.606052 0.606052 0.050012 Sr\n0.038348 0.038348 0.686527 Zn\n0.961652 0.961652 0.313473 Zn\n0.411385 0.411385 0.650950 Zn\n0.588615 0.588615 0.349050 Zn\n0.075781 0.075781 0.874343 As\n0.924219 0.924219 0.125657 As\n0.151744 0.151744 0.203299 As\n0.848256 0.848256 0.796701 As\n0.390208 0.390208 0.457979 As\n0.609792 0.609792 0.542021 As\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.104006457354315,
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"volume": 345.39611350684027,
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"formula_full": "Sr4 Zn4 As6",
"formula_reduced": "Sr2Zn2As3",
"formula_anonymous": "A2B2C3",
"energy": -50.72466973,
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"formation_energy_per_atom": null,
"energy_uncorrected": -50.72466973,
"band_gap": 0.1455999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.954000Z",
"spacegroup": 12
},
{
"id": "mp-1208645",
"created_at": "2022-09-04T14:47:28.565534Z",
"structure_string": "Sr4 Zn4 Cl8\n1.0\n9.204567 0.000000 0.000000\n0.000000 9.204567 0.000000\n-4.602284 -4.602284 6.531614\nSr Zn Cl\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Sr\n0.625000 0.375000 0.250000 Sr\n0.625000 0.375000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.125000 0.375000 0.250000 Zn\n0.125000 0.875000 0.250000 Zn\n0.125000 0.875000 0.750000 Zn\n0.625000 0.875000 0.750000 Zn\n0.449230 0.150458 0.301416 Cl\n0.852186 0.150958 0.301416 Cl\n0.400958 0.199230 0.801416 Cl\n0.800770 0.599542 0.198584 Cl\n0.400458 0.602186 0.801416 Cl\n0.397814 0.599042 0.198584 Cl\n0.849042 0.550770 0.698584 Cl\n0.849542 0.147814 0.698584 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Cl"
],
"chemical_system": "Cl-Sr-Zn",
"density": 2.687842570273887,
"density_atomic": 0.028912972611701202,
"volume": 553.3848150060064,
"volume_molar": 20.82850781507957,
"formula_full": "Sr4 Zn4 Cl8",
"formula_reduced": "SrZnCl2",
"formula_anonymous": "ABC2",
"energy": -55.87573493,
"energy_per_atom": -3.492233433125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -50.96373493,
"band_gap": 2.9476,
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"is_magnetic": false,
"total_magnetization": 0.0014829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.529000Z",
"spacegroup": 227
},
{
"id": "mp-1046379",
"created_at": "2022-09-04T14:48:23.945856Z",
"structure_string": "Sr4 Zn4 Co4 P8 O32\n1.0\n3.929537 6.352872 -3.557093\n-6.850891 6.422520 -1.328322\n-0.065596 -0.049398 9.411060\nSr Zn Co P O\n4 4 4 8 32\ndirect\n0.523847 0.275399 0.050446 Sr\n0.023856 0.775417 0.050465 Sr\n0.476143 0.724595 0.949527 Sr\n0.976116 0.224575 0.949494 Sr\n0.686010 0.693867 0.645616 Zn\n0.185989 0.193888 0.645599 Zn\n0.313958 0.306149 0.354400 Zn\n0.814014 0.806126 0.354412 Zn\n0.239700 0.608319 0.559460 Co\n0.260343 0.891668 0.440581 Co\n0.739693 0.108310 0.559387 Co\n0.760288 0.391679 0.440527 Co\n0.409195 0.014510 0.234024 P\n0.909225 0.514510 0.234035 P\n0.590803 0.985504 0.765979 P\n0.090767 0.485497 0.765965 P\n0.432630 0.589968 0.300918 P\n0.932641 0.089939 0.300916 P\n0.567369 0.410020 0.699078 P\n0.067391 0.910063 0.699106 P\n0.682574 0.873125 0.896142 O\n0.182595 0.373122 0.896122 O\n0.317427 0.126894 0.103878 O\n0.817387 0.626871 0.103861 O\n0.569921 0.904446 0.210910 O\n0.069897 0.404410 0.210871 O\n0.430094 0.095569 0.789119 O\n0.930096 0.595599 0.789136 O\n0.728147 0.069318 0.763296 O\n0.228129 0.569314 0.763311 O\n0.271852 0.930677 0.236692 O\n0.771873 0.430678 0.236678 O\n0.533591 0.581702 0.696749 O\n0.033635 0.081742 0.696806 O\n0.466424 0.418287 0.303260 O\n0.966439 0.918251 0.303224 O\n0.875413 0.874516 0.579731 O\n0.375401 0.374456 0.579758 O\n0.124593 0.125533 0.420255 O\n0.624584 0.625557 0.420250 O\n0.629136 0.367329 0.867746 O\n0.129182 0.867301 0.867758 O\n0.370853 0.632661 0.132248 O\n0.870849 0.132691 0.132264 O\n0.480610 0.108611 0.394596 O\n0.980674 0.608611 0.394609 O\n0.519345 0.891404 0.605406 O\n0.019316 0.391385 0.605399 O\n0.786162 0.163847 0.365560 O\n0.286138 0.663869 0.365551 O\n0.213846 0.836142 0.634451 O\n0.713841 0.336080 0.634428 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Sr-Zn",
"density": 4.1407013126033005,
"density_atomic": 0.08065751493253182,
"volume": 644.7012413350054,
"volume_molar": 7.466310814357947,
"formula_full": "Sr4 Zn4 Co4 P8 O32",
"formula_reduced": "SrZnCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -377.96842659,
"energy_per_atom": -7.2686235882692305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -349.43242659,
"band_gap": 2.934,
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"is_magnetic": true,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.924000Z",
"spacegroup": 2
}
]
}