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{
"id": "mp-653631",
"created_at": "2022-09-04T14:41:58.608729Z",
"structure_string": "Ba8 Na32 Cu24 F96\n1.0\n-8.127937 8.127937 8.127937\n8.127937 -8.127937 8.127937\n8.127937 8.127937 -8.127937\nBa Na Cu F\n8 32 24 96\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.251896 0.251896 0.251896 Na\n0.250000 0.774462 0.524462 Na\n0.751896 0.500000 0.000000 Na\n0.748104 0.748104 0.748104 Na\n0.750000 0.225538 0.475538 Na\n0.504460 0.254460 0.250000 Na\n0.248104 0.500000 0.000000 Na\n0.000000 0.751896 0.500000 Na\n0.004460 0.754460 0.250000 Na\n0.754460 0.250000 0.004460 Na\n0.250000 0.274462 0.024462 Na\n0.995540 0.245540 0.750000 Na\n0.475538 0.750000 0.225538 Na\n0.750000 0.495540 0.745540 Na\n0.975538 0.750000 0.725538 Na\n0.274462 0.024462 0.250000 Na\n0.024462 0.250000 0.274462 Na\n0.000000 0.248104 0.500000 Na\n0.750000 0.995540 0.245540 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Cu\n0.001145 0.751234 0.999727 Cu\n0.751508 0.251234 0.250089 Cu\n0.001419 0.500273 0.251508 Cu\n0.749911 0.248492 0.748766 Cu\n0.250089 0.751508 0.251234 Cu\n0.138767 0.392127 0.051832 F\n0.413064 0.253360 0.361233 F\n0.392127 0.051832 0.138767 F\n0.262252 0.347759 0.895657 F\n0.654385 0.416767 0.548184 F\n0.107873 0.246640 0.659705 F\n0.047898 0.633404 0.395657 F\n0.916221 0.554764 0.659182 F\n0.340818 0.083779 0.445236 F\n0.845615 0.393799 0.762382 F\n0.361457 0.416221 0.757039 F\n0.737618 0.131417 0.083233 F\n0.242961 0.638543 0.583779 F\n0.159705 0.913064 0.551832 F\n0.652241 0.104343 0.737748 F\n0.104343 0.737748 0.652241 F\n0.659182 0.916221 0.554764 F\n0.916767 0.262382 0.868583 F\n0.131417 0.083233 0.737618 F\n0.051832 0.138767 0.392127 F\n0.895582 0.054764 0.138543 F\n0.948168 0.861233 0.607873 F\n0.083779 0.445236 0.340818 F\n0.452102 0.847759 0.585506 F\n0.952102 0.366596 0.604343 F\n0.152241 0.414494 0.547898 F\n0.585506 0.452102 0.847759 F\n0.753360 0.340295 0.892127 F\n0.914494 0.762252 0.866596 F\n0.361233 0.413064 0.253360 F\n0.138543 0.895582 0.054764 F\n0.945236 0.861457 0.104418 F\n0.416767 0.548184 0.654385 F\n0.416221 0.757039 0.361457 F\n0.913064 0.551832 0.159705 F\n0.548184 0.654385 0.416767 F\n0.083233 0.737618 0.131417 F\n0.604418 0.742961 0.159182 F\n0.866596 0.914494 0.762252 F\n0.253360 0.361233 0.413064 F\n0.104418 0.945236 0.861457 F\n0.086936 0.448168 0.840295 F\n0.395582 0.257039 0.840818 F\n0.237618 0.154385 0.606201 F\n0.237748 0.133404 0.085506 F\n0.951816 0.368583 0.106201 F\n0.737748 0.652241 0.104343 F\n0.631417 0.893799 0.048184 F\n0.638543 0.583779 0.242961 F\n0.847759 0.585506 0.452102 F\n0.445236 0.340818 0.083779 F\n0.246640 0.659705 0.107873 F\n0.633404 0.395657 0.047898 F\n0.154385 0.606201 0.237618 F\n0.347759 0.895657 0.262252 F\n0.551832 0.159705 0.913064 F\n0.840818 0.395582 0.257039 F\n0.586936 0.746640 0.638767 F\n0.606201 0.237618 0.154385 F\n0.861233 0.607873 0.948168 F\n0.340295 0.892127 0.753360 F\n0.451816 0.345615 0.583233 F\n0.583779 0.242961 0.638543 F\n0.448168 0.840295 0.086936 F\n0.583233 0.451816 0.345615 F\n0.257039 0.840818 0.395582 F\n0.762252 0.866596 0.914494 F\n0.106201 0.951816 0.368583 F\n0.861457 0.104418 0.945236 F\n0.366596 0.604343 0.952102 F\n0.054764 0.138543 0.895582 F\n0.746640 0.638767 0.586936 F\n0.895657 0.262252 0.347759 F\n0.659705 0.107873 0.246640 F\n0.345615 0.583233 0.451816 F\n0.262382 0.868583 0.916767 F\n0.892127 0.753360 0.340295 F\n0.393799 0.762382 0.845615 F\n0.085506 0.237748 0.133404 F\n0.048184 0.631417 0.893799 F\n0.414494 0.547898 0.152241 F\n0.604343 0.952102 0.366596 F\n0.159182 0.604418 0.742961 F\n0.368583 0.106201 0.951816 F\n0.638767 0.586936 0.746640 F\n0.547898 0.152241 0.414494 F\n0.893799 0.048184 0.631417 F\n0.742961 0.159182 0.604418 F\n0.607873 0.948168 0.861233 F\n0.762382 0.845615 0.393799 F\n0.395657 0.047898 0.633404 F\n0.868583 0.916767 0.262382 F\n0.554764 0.659182 0.916221 F\n0.757039 0.361457 0.416221 F\n0.840295 0.086936 0.448168 F\n0.133404 0.085506 0.237748 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Na",
"density": 4.007277166904394,
"density_atomic": 0.07449360729854496,
"volume": 2147.835308320815,
"volume_molar": 8.084104097503717,
"formula_full": "Ba8 Na32 Cu24 F96",
"formula_reduced": "BaNa4Cu3F12",
"formula_anonymous": "AB3C4D12",
"energy": -763.41378738,
"energy_per_atom": -4.771336171125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -719.06178738,
"band_gap": 0.1595999999999998,
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"is_magnetic": true,
"total_magnetization": 24.0854009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.200000Z",
"spacegroup": 206
},
{
"id": "mp-736386",
"created_at": "2022-09-04T14:41:58.357498Z",
"structure_string": "V4 H96 C16 N16 Cl28\n1.0\n7.389582 0.000000 0.000000\n0.000000 16.153216 0.000000\n0.000000 12.349283 15.793615\nV H C N Cl\n4 96 16 16 28\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.433053 0.968238 0.155216 H\n0.566947 0.031762 0.844784 H\n0.433053 0.031762 0.344784 H\n0.566947 0.968238 0.655216 H\n0.434129 0.942907 0.085484 H\n0.565871 0.057093 0.914516 H\n0.434129 0.057093 0.414516 H\n0.565871 0.942907 0.585484 H\n0.626786 0.959418 0.119811 H\n0.373214 0.040582 0.880189 H\n0.626786 0.040582 0.380189 H\n0.373214 0.959418 0.619811 H\n0.133275 0.789698 0.882216 H\n0.866725 0.210302 0.117784 H\n0.133275 0.210302 0.617784 H\n0.866725 0.789698 0.382216 H\n0.056291 0.803672 0.953101 H\n0.943709 0.196328 0.046899 H\n0.056291 0.196328 0.546899 H\n0.943709 0.803672 0.453101 H\n0.137975 0.908008 0.859756 H\n0.862025 0.091992 0.140244 H\n0.137975 0.091992 0.640244 H\n0.862025 0.908008 0.359756 H\n0.442288 0.527566 0.118613 H\n0.557712 0.472434 0.881387 H\n0.442288 0.472434 0.381387 H\n0.557712 0.527566 0.618613 H\n0.476208 0.558182 0.023426 H\n0.523792 0.441818 0.976574 H\n0.476208 0.441818 0.476574 H\n0.523792 0.558182 0.523426 H\n0.649999 0.554377 0.079302 H\n0.350001 0.445623 0.920698 H\n0.649999 0.445623 0.420698 H\n0.350001 0.554377 0.579302 H\n0.866917 0.401977 0.219616 H\n0.133083 0.598023 0.780384 H\n0.866917 0.598023 0.280384 H\n0.133083 0.401977 0.719616 H\n0.842203 0.316213 0.323890 H\n0.157797 0.683787 0.676110 H\n0.842203 0.683787 0.176110 H\n0.157797 0.316213 0.823890 H\n0.927615 0.275582 0.271693 H\n0.072385 0.724418 0.728307 H\n0.927615 0.724418 0.228307 H\n0.072385 0.275582 0.771693 H\n0.402391 0.774002 0.197480 H\n0.597609 0.225998 0.802520 H\n0.402391 0.225998 0.302520 H\n0.597609 0.774002 0.697480 H\n0.470851 0.800058 0.268874 H\n0.529149 0.199942 0.731126 H\n0.470851 0.199942 0.231126 H\n0.529149 0.800058 0.768874 H\n0.637310 0.783219 0.213619 H\n0.362690 0.216781 0.786381 H\n0.637310 0.216781 0.286381 H\n0.362690 0.783219 0.713619 H\n0.785866 0.801870 0.901452 H\n0.214134 0.198130 0.098548 H\n0.785866 0.198130 0.598548 H\n0.214134 0.801870 0.401452 H\n0.837457 0.939229 0.828429 H\n0.162543 0.060771 0.171571 H\n0.837457 0.060771 0.671571 H\n0.162543 0.939229 0.328429 H\n0.882225 0.853693 0.800830 H\n0.117775 0.146307 0.199170 H\n0.882225 0.146307 0.699170 H\n0.117775 0.853693 0.300830 H\n0.481620 0.697401 0.072582 H\n0.518380 0.302599 0.927418 H\n0.481620 0.302599 0.427418 H\n0.518380 0.697401 0.572582 H\n0.600843 0.732278 0.980972 H\n0.399157 0.267722 0.019028 H\n0.600843 0.267722 0.519028 H\n0.399157 0.732278 0.480972 H\n0.361053 0.713130 0.987251 H\n0.638947 0.286870 0.012749 H\n0.361053 0.286870 0.512749 H\n0.638947 0.713130 0.487251 H\n0.164340 0.428218 0.224381 H\n0.835660 0.571782 0.775619 H\n0.164340 0.571782 0.275619 H\n0.835660 0.428218 0.724381 H\n0.196065 0.292095 0.312970 H\n0.803935 0.707905 0.687030 H\n0.196065 0.707905 0.187030 H\n0.803935 0.292095 0.812970 H\n0.106753 0.379977 0.330455 H\n0.893247 0.620023 0.669545 H\n0.106753 0.620023 0.169545 H\n0.893247 0.379977 0.830455 H\n0.502052 0.812687 0.209997 C\n0.497948 0.187313 0.790003 C\n0.502052 0.187313 0.290003 C\n0.497948 0.812687 0.709997 C\n0.877743 0.860580 0.851864 C\n0.122257 0.139420 0.148136 C\n0.877743 0.139420 0.648136 C\n0.122257 0.860580 0.351864 C\n0.487117 0.687976 0.023179 C\n0.512883 0.312024 0.976821 C\n0.487117 0.312024 0.476821 C\n0.512883 0.687976 0.523179 C\n0.112942 0.361831 0.286211 C\n0.887058 0.638169 0.713789 C\n0.112942 0.638169 0.213789 C\n0.887058 0.361831 0.786211 C\n0.498779 0.927536 0.138116 N\n0.501221 0.072464 0.861884 N\n0.498779 0.072464 0.361884 N\n0.501221 0.927536 0.638116 N\n0.062937 0.839289 0.889055 N\n0.937063 0.160711 0.110945 N\n0.062937 0.160711 0.610945 N\n0.937063 0.839289 0.389055 N\n0.515051 0.575126 0.063270 N\n0.484949 0.424874 0.936730 N\n0.515051 0.424874 0.436730 N\n0.484949 0.575126 0.563270 N\n0.925729 0.337644 0.274274 N\n0.074271 0.662356 0.725726 N\n0.925729 0.662356 0.225726 N\n0.074271 0.337644 0.774274 N\n0.780277 0.873432 0.026060 Cl\n0.219723 0.126568 0.973940 Cl\n0.780277 0.126568 0.473940 Cl\n0.219723 0.873432 0.526060 Cl\n0.989422 0.087251 0.849191 Cl\n0.010578 0.912749 0.150809 Cl\n0.989422 0.912749 0.650809 Cl\n0.010578 0.087251 0.349191 Cl\n0.241336 0.888979 0.015725 Cl\n0.758664 0.111021 0.984275 Cl\n0.241336 0.111021 0.484275 Cl\n0.758664 0.888979 0.515725 Cl\n0.019662 0.412405 0.936459 Cl\n0.980338 0.587595 0.063541 Cl\n0.019662 0.587595 0.563541 Cl\n0.980338 0.412405 0.436459 Cl\n0.781102 0.369559 0.101479 Cl\n0.218898 0.630441 0.898521 Cl\n0.781102 0.630441 0.398521 Cl\n0.218898 0.369559 0.601479 Cl\n0.759217 0.606700 0.906150 Cl\n0.240783 0.393300 0.093850 Cl\n0.759217 0.393300 0.593850 Cl\n0.240783 0.606700 0.406150 Cl\n0.613435 0.500000 0.250000 Cl\n0.386565 0.500000 0.750000 Cl\n0.619833 0.000000 0.250000 Cl\n0.380167 0.000000 0.750000 Cl\n",
"nsites": 160,
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"elements": [
"V",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-V",
"density": 1.5057587809027695,
"density_atomic": 0.08487104750534251,
"volume": 1885.21297548411,
"volume_molar": 7.095636188089838,
"formula_full": "V4 H96 C16 N16 Cl28",
"formula_reduced": "VH24C4N4Cl7",
"formula_anonymous": "AB4C4D7E24",
"energy": -794.88759898,
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"energy_uncorrected": -771.91959898,
"band_gap": 0.1459,
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"updated_at": "2021-11-28T01:35:33.704000Z",
"spacegroup": 13
},
{
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"created_at": "2022-09-04T14:42:40.242913Z",
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{
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},
{
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"nelements": 4,
"elements": [
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"C",
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"chemical_system": "C-H-O-Zn",
"density": 1.9491418074752749,
"density_atomic": 0.08720053400360872,
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"formula_reduced": "Zn3H14C10O13",
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"updated_at": "2021-11-28T01:37:34.908000Z",
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},
{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 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O\n0.607937 0.600780 0.981376 O\n",
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"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
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"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
},
{
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H\n0.750901 0.878390 0.361822 H\n0.108159 0.651025 0.885797 H\n0.331926 0.457496 0.517884 H\n0.679592 0.625203 0.944125 H\n0.982131 0.760517 0.351314 H\n0.799897 0.930476 0.551735 H\n0.442628 0.538581 0.279387 C\n0.461419 0.720613 0.557372 C\n0.909038 0.115522 0.516083 C\n0.325181 0.998522 0.154526 C\n0.201053 0.015944 0.464841 C\n0.845474 0.674819 0.001478 C\n0.154526 0.325181 0.998522 C\n0.483917 0.090962 0.884478 C\n0.557372 0.461419 0.720613 C\n0.115522 0.516083 0.909038 C\n0.998522 0.154526 0.325181 C\n0.798947 0.984056 0.535159 C\n0.090962 0.884478 0.483917 C\n0.535159 0.798947 0.984056 C\n0.720613 0.557372 0.461419 C\n0.279387 0.442628 0.538581 C\n0.464841 0.201053 0.015944 C\n0.015944 0.464841 0.201053 C\n0.884478 0.483917 0.090962 C\n0.674819 0.001478 0.845474 C\n0.516083 0.909038 0.115522 C\n0.538581 0.279387 0.442628 C\n0.984056 0.535159 0.798947 C\n0.001478 0.845474 0.674819 C\n0.173826 0.111373 0.263776 Br\n0.576964 0.401453 0.942447 Br\n0.314550 0.362545 0.723179 Br\n0.194290 0.783263 0.805520 Br\n0.263776 0.173826 0.111373 Br\n0.423036 0.598547 0.057553 Br\n0.805520 0.194290 0.783263 Br\n0.057553 0.423036 0.598547 Br\n0.598547 0.057553 0.423036 Br\n0.111373 0.263776 0.173826 Br\n0.805710 0.216737 0.194480 Br\n0.194480 0.805710 0.216737 Br\n0.888627 0.736224 0.826174 Br\n0.736224 0.826174 0.888627 Br\n0.783263 0.805520 0.194290 Br\n0.942447 0.576964 0.401453 Br\n0.637455 0.276821 0.685450 Br\n0.362545 0.723179 0.314550 Br\n0.685450 0.637455 0.276821 Br\n0.401453 0.942447 0.576964 Br\n0.216737 0.194480 0.805710 Br\n0.723179 0.314550 0.362545 Br\n0.826174 0.888627 0.736224 Br\n0.276821 0.685450 0.637455 Br\n0.711434 0.626347 0.906204 N\n0.512949 0.148975 0.004219 N\n0.906204 0.711434 0.626347 N\n0.851025 0.995781 0.487051 N\n0.487051 0.851025 0.995781 N\n0.995781 0.487051 0.851025 N\n0.373653 0.093796 0.288566 N\n0.626347 0.906204 0.711434 N\n0.288566 0.373653 0.093796 N\n0.093796 0.288566 0.373653 N\n0.004219 0.512949 0.148975 N\n0.148975 0.004219 0.512949 N\n",
"nsites": 160,
"nelements": 5,
"elements": [
"In",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-In-N",
"density": 2.2623481853560308,
"density_atomic": 0.07439653593804142,
"volume": 2150.637768044072,
"volume_molar": 8.094652101833518,
"formula_full": "In4 H96 C24 Br24 N12",
"formula_reduced": "InH24C6(Br2N)3",
"formula_anonymous": "AB3C6D6E24",
"energy": -771.38392381,
"energy_per_atom": -4.8211495238125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -754.23592381,
"band_gap": 2.6762,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0105167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.945000Z",
"spacegroup": 148
},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 Mn\n0.999847 0.750127 0.749972 Mn\n0.500064 0.250370 0.251175 Mn\n0.501330 0.249573 0.749926 Mn\n0.499805 0.749850 0.250055 Mn\n0.500326 0.750068 0.749922 Mn\n0.105112 0.269691 0.104535 O\n0.103843 0.270036 0.602233 O\n0.104298 0.770550 0.103256 O\n0.103971 0.770262 0.602995 O\n0.602726 0.270370 0.102701 O\n0.603731 0.270338 0.602799 O\n0.603955 0.770206 0.103069 O\n0.603895 0.770239 0.602987 O\n0.396827 0.229433 0.397559 O\n0.396631 0.230787 0.893514 O\n0.396027 0.729765 0.396956 O\n0.396506 0.729327 0.896782 O\n0.892929 0.230738 0.397512 O\n0.896184 0.229988 0.897111 O\n0.896085 0.729414 0.397282 O\n0.896092 0.729774 0.897036 O\n0.146344 0.230817 0.355600 O\n0.143584 0.230531 0.852477 O\n0.146537 0.729382 0.353153 O\n0.146110 0.729434 0.852733 O\n0.646494 0.229705 0.353001 O\n0.646667 0.229545 0.852594 O\n0.646075 0.729736 0.352982 O\n0.646013 0.729724 0.853009 O\n0.356389 0.269308 0.147502 O\n0.353843 0.270068 0.647423 O\n0.354290 0.770343 0.146695 O\n0.353853 0.770216 0.646927 O\n0.852658 0.269417 0.144116 O\n0.853650 0.270434 0.647291 O\n0.853959 0.770460 0.147055 O\n0.853986 0.770315 0.647076 O\n0.354290 0.479656 0.146695 O\n0.353853 0.479783 0.646927 O\n0.356389 0.980691 0.147502 O\n0.353843 0.979931 0.647423 O\n0.853960 0.479539 0.147055 O\n0.853987 0.479684 0.647075 O\n0.852658 0.980582 0.144116 O\n0.853650 0.979565 0.647291 O\n0.146344 0.019182 0.355600 O\n0.143584 0.019468 0.852477 O\n0.146537 0.520617 0.353153 O\n0.146110 0.520565 0.852733 O\n0.646493 0.020294 0.353001 O\n0.646666 0.020454 0.852594 O\n0.646074 0.520263 0.352982 O\n0.646012 0.520275 0.853009 O\n0.396827 0.020566 0.397559 O\n0.396631 0.019212 0.893514 O\n0.396027 0.520234 0.396956 O\n0.396506 0.520672 0.896782 O\n0.892928 0.019261 0.397513 O\n0.896183 0.020011 0.897111 O\n0.896085 0.520585 0.397282 O\n0.896092 0.520225 0.897036 O\n0.104298 0.479449 0.103257 O\n0.103971 0.479737 0.602995 O\n0.105112 0.980308 0.104535 O\n0.103843 0.979963 0.602233 O\n0.603955 0.479793 0.103068 O\n0.603895 0.479760 0.602986 O\n0.602726 0.979629 0.102702 O\n0.603731 0.979661 0.602799 O\n0.008301 0.377261 0.287107 O\n0.009968 0.374857 0.788925 O\n0.008302 0.872739 0.287107 O\n0.009969 0.875143 0.788925 O\n0.510032 0.375251 0.289704 O\n0.509594 0.374828 0.789439 O\n0.510032 0.874749 0.289704 O\n0.509594 0.875172 0.789439 O\n0.490044 0.125000 0.211064 O\n0.490345 0.125000 0.710163 O\n0.490275 0.625000 0.210790 O\n0.490237 0.625000 0.710778 O\n0.991994 0.125000 0.213135 O\n0.989420 0.125000 0.710017 O\n0.990215 0.625000 0.210528 O\n0.990317 0.625000 0.710747 O\n0.241004 0.125000 0.036819 O\n0.240396 0.125000 0.539412 O\n0.240353 0.625000 0.039482 O\n0.240253 0.625000 0.539285 O\n0.740526 0.125000 0.039528 O\n0.739465 0.125000 0.540299 O\n0.740165 0.625000 0.039174 O\n0.740319 0.625000 0.539175 O\n0.259568 0.374815 0.460671 O\n0.258938 0.377289 0.962980 O\n0.259569 0.875185 0.460672 O\n0.258939 0.872711 0.962981 O\n0.759953 0.374866 0.460872 O\n0.759440 0.375212 0.960507 O\n0.759953 0.875134 0.460872 O\n0.759440 0.874788 0.960508 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.294551306226415,
"density_atomic": 0.09098123609899043,
"volume": 1758.6043766861442,
"volume_molar": 6.619101935972514,
"formula_full": "Ca32 Ti4 Mn28 O96",
"formula_reduced": "Ca8TiMn7O24",
"formula_anonymous": "AB7C8D24",
"energy": -1246.9872211,
"energy_per_atom": -7.7936701318749995,
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"energy_uncorrected": -1134.3312211,
"band_gap": 0.4087999999999998,
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"total_magnetization": 84.0000544,
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"updated_at": "2021-11-28T01:38:49.682000Z",
"spacegroup": 6
},
{
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}