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{
"id": "mp-1211954",
"created_at": "2022-09-04T14:39:30.929254Z",
"structure_string": "Ir4 N12\n1.0\n-3.433379 3.433379 3.433379\n3.433379 -3.433379 3.433379\n3.433379 3.433379 -3.433379\nIr N\n4 12\ndirect\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.908599 0.692655 0.601254 N\n0.091401 0.307345 0.398746 N\n0.091401 0.692655 0.784056 N\n0.908599 0.307345 0.215944 N\n0.692655 0.601254 0.908599 N\n0.307345 0.398746 0.091401 N\n0.692655 0.784056 0.091401 N\n0.307345 0.215944 0.908599 N\n0.601254 0.908599 0.692655 N\n0.398746 0.091401 0.307345 N\n0.215944 0.908599 0.307345 N\n0.784056 0.091401 0.692655 N\n",
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"density": 9.610357435872467,
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"formula_full": "Ir4 N12",
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"spacegroup": 204
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{
"id": "mp-1024984",
"created_at": "2022-09-04T14:39:30.925298Z",
"structure_string": "Tb1 In1 Pt4\n1.0\n0.000000 3.829458 3.829458\n3.829458 0.000000 3.829458\n3.829458 3.829458 0.000000\nTb In Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 In\n0.624539 0.624539 0.126383 Pt\n0.624539 0.126383 0.624539 Pt\n0.126383 0.624539 0.624539 Pt\n0.624539 0.624539 0.624539 Pt\n",
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"elements": [
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"density": 15.584055098121773,
"density_atomic": 0.05342066901030778,
"volume": 112.31607748757827,
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"formula_full": "Tb1 In1 Pt4",
"formula_reduced": "TbInPt4",
"formula_anonymous": "ABC4",
"energy": -36.46440818,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:26.198000Z",
"spacegroup": 216
},
{
"id": "mp-768763",
"created_at": "2022-09-04T14:39:30.924306Z",
"structure_string": "Li8 Al2 Cr6 O16\n1.0\n4.381435 2.529623 0.000907\n1.461220 0.843636 4.856801\n5.859217 -10.148464 0.000000\nLi Al Cr O\n8 2 6 16\ndirect\n0.500008 0.000001 0.124997 Li\n0.500004 0.999998 0.624996 Li\n0.500003 0.999995 0.374994 Li\n0.500004 0.000007 0.874994 Li\n0.000001 0.000004 0.001302 Li\n0.000004 0.999995 0.501306 Li\n0.999998 0.999998 0.248682 Li\n0.000004 0.999999 0.748685 Li\n0.999978 0.500000 0.124998 Al\n0.000007 0.499998 0.625006 Al\n0.999940 0.500002 0.875017 Cr\n0.500052 0.500028 0.501144 Cr\n0.500033 0.499996 0.248861 Cr\n0.000072 0.499946 0.375005 Cr\n0.499859 0.500046 0.001161 Cr\n0.499994 0.499968 0.748840 Cr\n0.245824 0.720076 0.125014 O\n0.245838 0.720059 0.624994 O\n0.754156 0.279957 0.125006 O\n0.754177 0.279938 0.624996 O\n0.260069 0.728407 0.374993 O\n0.260076 0.728425 0.874989 O\n0.739926 0.271581 0.374992 O\n0.739924 0.271614 0.874995 O\n0.234312 0.278879 0.004779 O\n0.234316 0.278879 0.504773 O\n0.234313 0.278873 0.245233 O\n0.234319 0.278878 0.745232 O\n0.765701 0.721114 0.004777 O\n0.765698 0.721117 0.504772 O\n0.765692 0.721110 0.245236 O\n0.765703 0.721111 0.745232 O\n",
"nsites": 32,
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"elements": [
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"Cr",
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],
"chemical_system": "Al-Cr-Li-O",
"density": 3.907084911583603,
"density_atomic": 0.11114023364141414,
"volume": 287.9245341812549,
"volume_molar": 5.418506478427964,
"formula_full": "Li8 Al2 Cr6 O16",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -242.10414607,
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"energy_uncorrected": -219.11814607,
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"updated_at": "2021-11-28T01:34:36.522000Z",
"spacegroup": 10
},
{
"id": "mp-754297",
"created_at": "2022-09-04T14:39:30.923813Z",
"structure_string": "Ti2 P2 H2 O10\n1.0\n5.256767 -0.018089 -0.007188\n-2.059177 7.190820 0.003353\n-0.694442 -2.017038 4.747951\nTi P H O\n2 2 2 10\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.353679 0.228494 0.674464 P\n0.646321 0.771506 0.325536 P\n0.027583 0.334181 0.349203 H\n0.972417 0.665819 0.650797 H\n0.032680 0.721317 0.858873 O\n0.198201 0.383302 0.728535 O\n0.339726 0.660773 0.287340 O\n0.231276 0.077330 0.364767 O\n0.318224 0.118385 0.875539 O\n0.681776 0.881615 0.124461 O\n0.768724 0.922670 0.635233 O\n0.660274 0.339227 0.712660 O\n0.801799 0.616698 0.271465 O\n0.967320 0.278683 0.141127 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "H-O-P-Ti",
"density": 2.9612692200459647,
"density_atomic": 0.08925197164217766,
"volume": 179.2677484386116,
"volume_molar": 6.747347592659932,
"formula_full": "Ti2 P2 H2 O10",
"formula_reduced": "TiPHO5",
"formula_anonymous": "ABCD5",
"energy": -126.71049032,
"energy_per_atom": -7.919405645,
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"updated_at": "2021-11-28T01:34:31.734000Z",
"spacegroup": 2
},
{
"id": "mp-28722",
"created_at": "2022-09-04T14:39:30.921743Z",
"structure_string": "Pt1 S2 Cl6\n1.0\n4.894851 0.000000 0.000000\n-0.361393 6.939776 0.000000\n-1.023018 -2.102016 8.067210\nPt S Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Pt\n0.216888 0.273797 0.295921 S\n0.783112 0.726203 0.704079 S\n0.592704 0.985473 0.718601 Cl\n0.223310 0.373079 0.663405 Cl\n0.776690 0.626921 0.336595 Cl\n0.250525 0.321485 0.069112 Cl\n0.749475 0.678515 0.930888 Cl\n0.407296 0.014527 0.281399 Cl\n",
"nsites": 9,
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"elements": [
"Pt",
"S",
"Cl"
],
"chemical_system": "Cl-Pt-S",
"density": 2.8596984000515864,
"density_atomic": 0.03284234947405123,
"volume": 274.0364238286578,
"volume_molar": 18.336510196257727,
"formula_full": "Pt1 S2 Cl6",
"formula_reduced": "Pt(SCl3)2",
"formula_anonymous": "AB2C6",
"energy": -31.697782890000003,
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"updated_at": "2021-11-28T01:34:34.161000Z",
"spacegroup": 2
},
{
"id": "mp-578629",
"created_at": "2022-09-04T14:39:30.917328Z",
"structure_string": "Ba8 In16 O32\n1.0\n5.929862 0.000000 0.000000\n0.000000 10.577210 0.000000\n0.000000 5.012543 13.791751\nBa In O\n8 16 32\ndirect\n0.256295 0.920340 0.938817 Ba\n0.242386 0.244690 0.190740 Ba\n0.742386 0.755310 0.309260 Ba\n0.757614 0.755310 0.809260 Ba\n0.243705 0.920340 0.438817 Ba\n0.756295 0.079660 0.561183 Ba\n0.257614 0.244690 0.690740 Ba\n0.743705 0.079660 0.061183 Ba\n0.245708 0.621174 0.693927 In\n0.746139 0.444276 0.053155 In\n0.750797 0.726685 0.070415 In\n0.249203 0.273315 0.929585 In\n0.246139 0.555724 0.446845 In\n0.250797 0.273315 0.429585 In\n0.742557 0.082156 0.313725 In\n0.254292 0.621174 0.193927 In\n0.757443 0.082156 0.813725 In\n0.754292 0.378826 0.306073 In\n0.745708 0.378826 0.806073 In\n0.257443 0.917844 0.686275 In\n0.749203 0.726685 0.570415 In\n0.753861 0.444276 0.553155 In\n0.253861 0.555724 0.946845 In\n0.242557 0.917844 0.186275 In\n0.806644 0.909260 0.946889 O\n0.517171 0.009254 0.231795 O\n0.447702 0.581436 0.565178 O\n0.507306 0.783305 0.655590 O\n0.701598 0.283538 0.682331 O\n0.456840 0.811738 0.114576 O\n0.043160 0.811738 0.614576 O\n0.298402 0.716462 0.317669 O\n0.543160 0.188262 0.885424 O\n0.578760 0.632576 0.979803 O\n0.052298 0.581436 0.065178 O\n0.007306 0.216695 0.844410 O\n0.201598 0.716462 0.817669 O\n0.956840 0.188262 0.385424 O\n0.798402 0.283538 0.182331 O\n0.992694 0.783305 0.155590 O\n0.552298 0.418564 0.434822 O\n0.078760 0.367424 0.520197 O\n0.421240 0.367424 0.020197 O\n0.306644 0.090740 0.553111 O\n0.193356 0.090740 0.053111 O\n0.982829 0.009254 0.731795 O\n0.947702 0.418564 0.934822 O\n0.017171 0.990746 0.268205 O\n0.492694 0.216695 0.344410 O\n0.693356 0.909260 0.446889 O\n0.903833 0.539817 0.691689 O\n0.921240 0.632576 0.479803 O\n0.482829 0.990746 0.768205 O\n0.403833 0.460183 0.808311 O\n0.096167 0.460183 0.308311 O\n0.596167 0.539817 0.191689 O\n",
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"elements": [
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"volume": 865.0378711086001,
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"formula_full": "Ba8 In16 O32",
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"energy": -344.14348363,
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"spacegroup": 14
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{
"id": "mp-697819",
"created_at": "2022-09-04T14:39:30.914723Z",
"structure_string": "Fe4 P6 O26\n1.0\n6.370981 0.000000 0.000000\n1.451346 7.620795 0.000000\n0.738915 2.951019 10.689286\nFe P O\n4 6 26\ndirect\n0.758215 0.727186 0.406300 Fe\n0.241785 0.272814 0.593700 Fe\n0.805972 0.806928 0.887936 Fe\n0.194028 0.193072 0.112064 Fe\n0.278406 0.937796 0.882670 P\n0.763724 0.205250 0.660462 P\n0.880725 0.523341 0.699921 P\n0.721594 0.062204 0.117330 P\n0.236276 0.794750 0.339538 P\n0.119275 0.476659 0.300079 P\n0.740722 0.921576 0.243859 O\n0.256012 0.032913 0.989666 O\n0.113702 0.473214 0.657179 O\n0.210168 0.668499 0.249342 O\n0.132695 0.402269 0.186551 O\n0.550495 0.281223 0.595510 O\n0.768210 0.010806 0.740654 O\n0.582328 0.010670 0.469178 O\n0.743988 0.967087 0.010334 O\n0.259278 0.078424 0.756141 O\n0.507075 0.200213 0.108107 O\n0.260477 0.357499 0.408221 O\n0.886298 0.526786 0.342821 O\n0.492925 0.799787 0.891893 O\n0.867305 0.597731 0.813449 O\n0.417672 0.989330 0.530822 O\n0.113694 0.807870 0.901604 O\n0.449505 0.718777 0.404490 O\n0.886306 0.192130 0.098396 O\n0.231790 0.989194 0.259346 O\n0.234584 0.349757 0.937190 O\n0.765416 0.650243 0.062810 O\n0.789832 0.331501 0.750658 O\n0.954769 0.210625 0.569055 O\n0.045231 0.789375 0.430945 O\n0.739523 0.642501 0.591779 O\n",
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"formula_full": "Fe4 P6 O26",
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"energy": -251.0848179,
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"updated_at": "2021-11-28T01:34:35.609000Z",
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{
"id": "mp-1516790",
"created_at": "2022-09-04T14:39:30.914658Z",
"structure_string": "Ba1 Ca1 Hf1 Zr1 O6\n1.0\n0.000000 -4.184060 -4.184060\n4.184060 0.000000 -4.184060\n4.184060 -4.184060 0.000000\nBa Ca Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751825 0.248175 0.248175 O\n0.248175 0.751825 0.751825 O\n0.751825 0.248175 0.751825 O\n0.248175 0.751825 0.248175 O\n0.751825 0.751825 0.248175 O\n0.248175 0.248175 0.751825 O\n",
"nsites": 10,
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"elements": [
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"Hf",
"Zr",
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"density": 6.15626786196733,
"density_atomic": 0.06826157320128184,
"volume": 146.4953052065348,
"volume_molar": 8.822153486329134,
"formula_full": "Ba1 Ca1 Hf1 Zr1 O6",
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"spacegroup": 216
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{
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}