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{
"id": "mp-753734",
"created_at": "2022-09-04T14:40:41.102719Z",
"structure_string": "Mn4 Cr2 O12\n1.0\n2.530999 -4.401058 0.000000\n2.530999 4.401058 0.000000\n0.000000 0.000000 9.610523\nMn Cr O\n4 2 12\ndirect\n0.332958 0.667042 0.000000 Mn\n0.167042 0.832958 0.500000 Mn\n0.832958 0.167042 0.500000 Mn\n0.667042 0.332958 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.165349 0.500645 0.600015 O\n0.834651 0.499355 0.399985 O\n0.000645 0.665349 0.899985 O\n0.334651 0.999355 0.100015 O\n0.666193 0.666193 0.099335 O\n0.833807 0.833807 0.599335 O\n0.166193 0.166193 0.400665 O\n0.499355 0.834651 0.399985 O\n0.333807 0.333807 0.900665 O\n0.665349 0.000645 0.899985 O\n0.999355 0.334651 0.100015 O\n0.500645 0.165349 0.600015 O\n",
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"elements": [
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"density": 3.9999213788561145,
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"volume": 214.10464215999843,
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"formula_full": "Mn4 Cr2 O12",
"formula_reduced": "Mn2CrO6",
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"updated_at": "2021-11-28T01:35:02.979000Z",
"spacegroup": 64
},
{
"id": "mp-753735",
"created_at": "2022-09-04T14:39:34.340261Z",
"structure_string": "Li5 Mn5 O9 F1\n1.0\n5.221764 0.000000 0.000000\n-1.081565 5.251198 0.000000\n-1.979736 -2.587585 7.188740\nLi Mn O F\n5 5 9 1\ndirect\n0.694686 0.419933 0.908609 Li\n0.110730 0.200705 0.700510 Li\n0.497961 0.975321 0.484044 Li\n0.900351 0.800058 0.307950 Li\n0.300721 0.609371 0.103318 Li\n0.385076 0.797237 0.803196 Mn\n0.796048 0.586455 0.598275 Mn\n0.202921 0.399462 0.398370 Mn\n0.607633 0.192971 0.197732 Mn\n0.003589 0.990699 0.006872 Mn\n0.018709 0.593567 0.835282 O\n0.371023 0.166697 0.949599 O\n0.448924 0.448776 0.649483 O\n0.866829 0.206028 0.433409 O\n0.134174 0.796998 0.570787 O\n0.288884 0.015878 0.255301 O\n0.544550 0.594868 0.367511 O\n0.628489 0.788825 0.028337 O\n0.948782 0.389931 0.163777 O\n0.749918 0.026218 0.737633 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.979419775308783,
"density_atomic": 0.10146157168070907,
"volume": 197.11896502981736,
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"formula_full": "Li5 Mn5 O9 F1",
"formula_reduced": "Li5Mn5O9F",
"formula_anonymous": "AB5C5D9",
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"updated_at": "2021-11-28T01:34:39.349000Z",
"spacegroup": 1
},
{
"id": "mp-753736",
"created_at": "2022-09-04T14:40:19.244372Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n4.833438 0.000003 0.000003\n0.000003 -4.833453 9.380152\n-0.000006 -9.667393 -0.000251\nTa Mn O\n8 4 24\ndirect\n0.999995 0.001244 0.499376 Ta\n0.999994 0.001249 0.999375 Ta\n0.000007 0.665393 0.167300 Ta\n0.000009 0.665389 0.667300 Ta\n0.499992 0.165390 0.167299 Ta\n0.499993 0.165395 0.667299 Ta\n0.500004 0.501242 0.999378 Ta\n0.500005 0.501247 0.499377 Ta\n0.999981 0.333312 0.333350 Mn\n0.500021 0.833296 0.833329 Mn\n0.999998 0.333292 0.833343 Mn\n0.500013 0.833302 0.333346 Mn\n0.184426 0.833341 0.675535 O\n0.184438 0.833342 0.175547 O\n0.315571 0.333342 0.175535 O\n0.315560 0.333342 0.675547 O\n0.684438 0.333341 0.991115 O\n0.684426 0.333342 0.491125 O\n0.815572 0.833341 0.991126 O\n0.815564 0.833342 0.491115 O\n0.207334 0.150990 0.028182 O\n0.207342 0.150984 0.528189 O\n0.207358 0.515693 0.845834 O\n0.207362 0.515702 0.345835 O\n0.292641 0.015693 0.345834 O\n0.292637 0.015702 0.845835 O\n0.292656 0.650983 0.028190 O\n0.292663 0.650989 0.528183 O\n0.707341 0.650986 0.820839 O\n0.707336 0.650994 0.320839 O\n0.707364 0.015701 0.138466 O\n0.707376 0.015705 0.638458 O\n0.792626 0.515707 0.138459 O\n0.792634 0.515702 0.638464 O\n0.792659 0.150987 0.320838 O\n0.792664 0.150995 0.820840 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.77143954942217,
"density_atomic": 0.08213368126700367,
"volume": 438.3098315412123,
"volume_molar": 7.332120838980744,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.5617990500001,
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"is_magnetic": true,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:51.301000Z",
"spacegroup": 136
},
{
"id": "mp-753737",
"created_at": "2022-09-04T14:39:40.932341Z",
"structure_string": "Li12 Cu4 S8\n1.0\n5.292966 0.000000 0.000000\n0.000000 5.337763 0.000000\n0.000000 0.000000 12.076703\nLi Cu S\n12 4 8\ndirect\n0.000000 0.250000 0.748737 Li\n0.000000 0.750000 0.251263 Li\n0.241099 0.484114 0.427775 Li\n0.241099 0.984114 0.572225 Li\n0.258901 0.984114 0.072225 Li\n0.258901 0.484114 0.927775 Li\n0.500000 0.750000 0.751263 Li\n0.500000 0.250000 0.248737 Li\n0.741099 0.515886 0.072225 Li\n0.741099 0.015886 0.927775 Li\n0.758901 0.015886 0.427775 Li\n0.758901 0.515886 0.572225 Li\n0.000000 0.250000 0.244629 Cu\n0.000000 0.750000 0.755371 Cu\n0.500000 0.750000 0.255371 Cu\n0.500000 0.250000 0.744629 Cu\n0.247514 0.004449 0.371693 S\n0.247514 0.504449 0.628307 S\n0.252486 0.004449 0.871693 S\n0.252486 0.504449 0.128307 S\n0.747514 0.995551 0.128307 S\n0.747514 0.495551 0.871693 S\n0.752486 0.495551 0.371693 S\n0.752486 0.995551 0.628307 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 2.8908518847208935,
"density_atomic": 0.07034034022633176,
"volume": 341.19823593084715,
"volume_molar": 8.561432515996879,
"formula_full": "Li12 Cu4 S8",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
"energy": -100.45011982,
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"updated_at": "2021-11-28T01:34:31.993000Z",
"spacegroup": 60
},
{
"id": "mp-753738",
"created_at": "2022-09-04T14:44:51.015696Z",
"structure_string": "V3 Co1 O8\n1.0\n5.585290 0.000000 0.000000\n0.006038 5.592349 0.000000\n0.064172 0.067976 7.346674\nV Co O\n3 1 8\ndirect\n0.990167 0.936117 0.121316 V\n0.501824 0.567529 0.627305 V\n0.002780 0.432799 0.374872 V\n0.491990 0.067780 0.877264 Co\n0.695375 0.964904 0.074058 O\n0.550220 0.860124 0.672616 O\n0.063524 0.631112 0.184884 O\n0.196495 0.520830 0.557826 O\n0.693196 0.472373 0.443460 O\n0.553117 0.399721 0.815997 O\n0.056023 0.125090 0.311428 O\n0.156888 0.021623 0.938975 O\n",
"nsites": 12,
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"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 2.4585639004924382,
"density_atomic": 0.0522938338983219,
"volume": 229.47256120735636,
"volume_molar": 11.515967201236794,
"formula_full": "V3 Co1 O8",
"formula_reduced": "V3CoO8",
"formula_anonymous": "AB3C8",
"energy": -100.049736,
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"updated_at": "2021-11-28T01:36:43.061000Z",
"spacegroup": 1
},
{
"id": "mp-753739",
"created_at": "2022-09-04T14:44:05.563096Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.215198 -0.000831 0.000357\n-0.000561 9.026498 0.002347\n0.000597 0.001463 9.606425\nLi V Si O\n4 4 4 16\ndirect\n0.500003 0.500034 0.231198 Li\n0.999988 0.000068 0.231139 Li\n0.499596 0.499917 0.731159 Li\n0.999577 0.999940 0.731208 Li\n0.500270 0.833262 0.122650 V\n0.999935 0.666557 0.622574 V\n0.000050 0.333456 0.122540 V\n0.499900 0.166543 0.622637 V\n0.999884 0.333406 0.759788 Si\n0.499876 0.833416 0.759801 Si\n0.500016 0.166594 0.259733 Si\n0.000062 0.666607 0.259761 Si\n0.001162 0.333768 0.928887 O\n0.501188 0.833760 0.928943 O\n0.500748 0.166365 0.428932 O\n0.000694 0.666371 0.428928 O\n0.842454 0.186820 0.702811 O\n0.342447 0.686804 0.702803 O\n0.858074 0.485203 0.702644 O\n0.358069 0.985201 0.702642 O\n0.201983 0.171892 0.202005 O\n0.702007 0.671790 0.201982 O\n0.297705 0.328164 0.701655 O\n0.797706 0.828179 0.701663 O\n0.641543 0.014742 0.202545 O\n0.141614 0.514796 0.202569 O\n0.657043 0.313168 0.202217 O\n0.157012 0.813177 0.202229 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.202667142341932,
"density_atomic": 0.06191646689798103,
"volume": 452.22218583846586,
"volume_molar": 9.726234492550429,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.18023184,
"energy_per_atom": -7.93500828,
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"updated_at": "2021-11-28T01:36:33.139000Z",
"spacegroup": 173
},
{
"id": "mp-753740",
"created_at": "2022-09-04T14:44:49.461291Z",
"structure_string": "Cr1 O3\n1.0\n2.451367 -4.199495 0.000000\n2.451367 4.199495 0.000000\n0.000000 0.000000 3.096917\nCr O\n1 3\ndirect\n0.860600 0.860600 0.000000 Cr\n0.042121 0.042121 0.500000 O\n0.817524 0.514034 0.000000 O\n0.514034 0.817524 0.000000 O\n",
"nsites": 4,
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"elements": [
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"density": 2.604110306261914,
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"volume": 63.762445541590694,
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"formula_full": "Cr1 O3",
"formula_reduced": "CrO3",
"formula_anonymous": "AB3",
"energy": -30.31321448,
"energy_per_atom": -7.57830362,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:39.512000Z",
"spacegroup": 38
},
{
"id": "mp-753741",
"created_at": "2022-09-04T14:47:13.853802Z",
"structure_string": "Li12 Cu4 S8\n1.0\n-3.948872 3.948872 5.993574\n3.948872 -3.948872 5.993574\n3.948872 3.948872 -5.993574\nLi Cu S\n12 4 8\ndirect\n0.712358 0.287642 0.000000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.125000 0.250000 Li\n0.712358 0.712358 0.424715 Li\n0.287642 0.712358 0.000000 Li\n0.462358 0.962358 0.924715 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.037642 0.537642 0.075285 Li\n0.462358 0.537642 0.500000 Li\n0.287642 0.287642 0.575285 Li\n0.037642 0.962358 0.500000 Li\n0.352463 0.352463 0.000000 Cu\n0.647537 0.647537 0.000000 Cu\n0.102463 0.602463 0.500000 Cu\n0.397537 0.897537 0.500000 Cu\n0.665087 0.894738 0.770350 S\n0.625612 0.355262 0.270350 S\n0.105262 0.334913 0.229650 S\n0.644738 0.374388 0.729650 S\n0.105262 0.875612 0.770350 S\n0.644738 0.915087 0.270350 S\n0.084913 0.355262 0.729650 S\n0.124388 0.894738 0.229650 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Li-S",
"density": 2.6384000201580213,
"density_atomic": 0.06419766991590223,
"volume": 373.84534409799545,
"volume_molar": 9.380622019286516,
"formula_full": "Li12 Cu4 S8",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
"energy": -99.81194851,
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"updated_at": "2021-11-28T01:38:02.358000Z",
"spacegroup": 141
},
{
"id": "mp-753742",
"created_at": "2022-09-04T14:39:47.375635Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n3.287413 4.078696 -0.022516\n-3.287148 4.078482 0.022681\n-3.187958 0.000084 10.715679\nLi Mn O F\n4 4 2 12\ndirect\n0.445997 0.921580 0.706041 Li\n0.078356 0.553999 0.206045 Li\n0.093647 0.502201 0.790138 Li\n0.497596 0.906414 0.290129 Li\n0.108406 0.607080 0.499179 Mn\n0.657900 0.389041 0.940704 Mn\n0.393075 0.891436 0.999236 Mn\n0.611002 0.341977 0.440833 Mn\n0.324721 0.625015 0.920316 O\n0.374994 0.675340 0.420323 O\n0.225316 0.690882 0.657181 F\n0.868575 0.430393 0.577197 F\n0.736466 0.621678 0.801707 F\n0.309130 0.774658 0.157157 F\n0.569837 0.131304 0.077204 F\n0.425127 0.128360 0.843580 F\n0.398200 0.210770 0.567265 F\n0.991753 0.149321 0.946505 F\n0.378316 0.263560 0.301811 F\n0.871501 0.575138 0.343572 F\n0.789333 0.601566 0.067213 F\n0.850750 0.008292 0.446666 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O",
"F"
],
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"density": 2.938828863634342,
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"volume": 286.75253704538017,
"volume_molar": 7.849382460792699,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -138.09007073,
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"updated_at": "2021-11-28T01:34:41.521000Z",
"spacegroup": 9
},
{
"id": "mp-753743",
"created_at": "2022-09-04T14:41:32.938115Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n5.236197 0.112093 -0.097684\n-0.112756 3.099693 9.445337\n2.524392 -4.488660 -0.078227\nLi Mn O F\n4 4 4 8\ndirect\n0.479071 0.706532 0.102173 Li\n0.084634 0.794408 0.856177 Li\n0.915362 0.205594 0.143827 Li\n0.520929 0.293469 0.897829 Li\n0.337462 0.016131 0.316393 Mn\n0.159225 0.485824 0.645107 Mn\n0.662547 0.983865 0.683610 Mn\n0.840778 0.514178 0.354883 Mn\n0.137738 0.382924 0.287873 O\n0.598926 0.114946 0.061481 O\n0.401067 0.885051 0.938521 O\n0.862262 0.617077 0.712126 O\n0.152476 0.616851 0.024348 F\n0.099734 0.883699 0.536419 F\n0.493120 0.623615 0.423477 F\n0.300162 0.127744 0.721408 F\n0.699839 0.872254 0.278590 F\n0.506885 0.376387 0.576521 F\n0.900258 0.116301 0.463585 F\n0.847525 0.383150 0.975653 F\n",
"nsites": 20,
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"elements": [
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"Mn",
"O",
"F"
],
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"density": 3.434217717144089,
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"volume": 224.11553098830302,
"volume_molar": 6.748276370568513,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
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"formation_energy_per_atom": null,
"energy_uncorrected": -118.67009782,
"band_gap": 1.8143,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0006176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.339000Z",
"spacegroup": 2
},
{
"id": "mp-753744",
"created_at": "2022-09-04T14:42:46.837676Z",
"structure_string": "Li4 Mn1 Cu3 P4 O16\n1.0\n6.158634 0.000000 0.000000\n0.000000 4.768391 0.000000\n0.000000 0.161878 10.075495\nLi Mn Cu P O\n4 1 3 4 16\ndirect\n0.250104 0.002317 0.006991 Li\n0.749896 0.002317 0.006991 Li\n0.751437 0.498871 0.495750 Li\n0.248563 0.498871 0.495750 Li\n0.000000 0.029781 0.718564 Mn\n0.500000 0.946760 0.286605 Cu\n0.500000 0.558116 0.787684 Cu\n0.000000 0.447038 0.214132 Cu\n0.000000 0.914997 0.398793 P\n0.000000 0.578350 0.910337 P\n0.500000 0.424751 0.095863 P\n0.500000 0.082970 0.594800 P\n0.000000 0.795308 0.543876 O\n0.202870 0.782144 0.331056 O\n0.797130 0.782144 0.331056 O\n0.500000 0.758227 0.606997 O\n0.500000 0.749447 0.102857 O\n0.199133 0.719906 0.838259 O\n0.800867 0.719906 0.838259 O\n0.000000 0.694048 0.054866 O\n0.500000 0.319969 0.948904 O\n0.701676 0.284948 0.163245 O\n0.298324 0.284948 0.163245 O\n0.000000 0.258068 0.906578 O\n0.000000 0.240090 0.393793 O\n0.703448 0.219831 0.659311 O\n0.296552 0.219831 0.659311 O\n0.500000 0.186044 0.446132 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-Mn-O-P",
"density": 3.6659756507517627,
"density_atomic": 0.0946314260238606,
"volume": 295.8847940528764,
"volume_molar": 6.363785280464401,
"formula_full": "Li4 Mn1 Cu3 P4 O16",
"formula_reduced": "Li4MnCu3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -194.0941361,
"energy_per_atom": -6.9319334321428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.4341361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9069351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.004000Z",
"spacegroup": 6
},
{
"id": "mp-753745",
"created_at": "2022-09-04T14:41:14.237625Z",
"structure_string": "Cr4 P4 O16\n1.0\n9.284466 -0.001059 -0.253770\n0.904995 5.498509 -0.030457\n-1.736790 -1.097847 6.127509\nCr P O\n4 4 16\ndirect\n0.196538 0.699032 0.912937 Cr\n0.433239 0.205826 0.164624 Cr\n0.566833 0.794027 0.835372 Cr\n0.803293 0.300973 0.086959 Cr\n0.095718 0.161327 0.851582 P\n0.471869 0.343169 0.713602 P\n0.528096 0.656849 0.286399 P\n0.904282 0.838702 0.148443 P\n0.149287 0.359146 0.768183 O\n0.081623 0.906465 0.695986 O\n0.044853 0.739865 0.070825 O\n0.236082 0.068873 0.050430 O\n0.456762 0.148167 0.847968 O\n0.437804 0.232149 0.473824 O\n0.377577 0.600437 0.759788 O\n0.362844 0.570007 0.183014 O\n0.637169 0.430004 0.816975 O\n0.622460 0.399582 0.240240 O\n0.562197 0.767891 0.526186 O\n0.543276 0.851795 0.152046 O\n0.763932 0.931148 0.949587 O\n0.955194 0.260176 0.929238 O\n0.918356 0.093563 0.303953 O\n0.850714 0.640826 0.231838 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.1455427835764644,
"density_atomic": 0.07733508284648452,
"volume": 310.3378068093837,
"volume_molar": 7.787074815649147,
"formula_full": "Cr4 P4 O16",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -200.21247312,
"energy_per_atom": -8.34218638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.22447312,
"band_gap": 1.1304000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.001559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.560000Z",
"spacegroup": 2
}
]
}