HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10240",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10238",
"results": [
{
"id": "mp-754417",
"created_at": "2022-09-04T14:47:20.839352Z",
"structure_string": "H1\n1.0\n1.425318 -2.468723 0.000000\n1.425318 2.468723 0.000000\n0.000000 0.000000 0.984187\nH\n1\ndirect\n0.000000 0.000000 0.500000 H\n",
"nsites": 1,
"nelements": 1,
"elements": [
"H"
],
"chemical_system": "H",
"density": 0.24165290766723713,
"density_atomic": 0.14438040216067372,
"volume": 6.926147766835766,
"volume_molar": 4.171023677644464,
"formula_full": "H1",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -3.01370105,
"energy_per_atom": -3.01370105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.01370105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.507000Z",
"spacegroup": 191
},
{
"id": "mp-754418",
"created_at": "2022-09-04T14:43:35.927693Z",
"structure_string": "Co6 O1 F11\n1.0\n3.304517 -10.123574 0.000000\n3.304517 10.123574 0.000000\n0.000000 0.000000 3.213421\nCo O F\n6 1 11\ndirect\n0.981286 0.981286 0.000000 Co\n0.521257 0.521257 0.500000 Co\n0.664086 0.331046 0.000000 Co\n0.834708 0.168699 0.500000 Co\n0.168699 0.834708 0.500000 Co\n0.331046 0.664086 0.000000 Co\n0.707437 0.707437 0.000000 O\n0.290748 0.290748 0.000000 F\n0.969692 0.635982 0.000000 F\n0.597109 0.394183 0.500000 F\n0.730156 0.265997 0.500000 F\n0.068363 0.937301 0.500000 F\n0.361172 0.024836 0.000000 F\n0.635982 0.969692 0.000000 F\n0.937301 0.068363 0.500000 F\n0.265997 0.730156 0.500000 F\n0.394183 0.597109 0.500000 F\n0.024836 0.361172 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.468623795036257,
"density_atomic": 0.08372073448028965,
"volume": 215.000502703876,
"volume_molar": 7.193129393075011,
"formula_full": "Co6 O1 F11",
"formula_reduced": "Co6OF11",
"formula_anonymous": "AB6C11",
"energy": -108.3193645,
"energy_per_atom": -6.017742472222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.7223645,
"band_gap": 0.5509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0100058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.052000Z",
"spacegroup": 38
},
{
"id": "mp-754419",
"created_at": "2022-09-04T14:43:00.565750Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.280583 0.176122 0.000010\n-2.501415 4.653858 -0.000013\n0.000021 -0.000017 10.334087\nLi Mn Sn O\n4 4 2 12\ndirect\n0.109708 0.609703 0.750000 Li\n0.390296 0.890293 0.250003 Li\n0.609712 0.109705 0.750000 Li\n0.890297 0.390297 0.249997 Li\n0.337000 0.663013 0.000002 Mn\n0.836993 0.163007 0.499988 Mn\n0.162993 0.836986 0.500002 Mn\n0.662994 0.336991 0.000008 Mn\n0.999993 0.999998 0.000000 Sn\n0.500006 0.500000 0.499999 Sn\n0.160396 0.160401 0.591629 O\n0.339597 0.339603 0.091618 O\n0.660399 0.660398 0.908372 O\n0.839601 0.839594 0.408383 O\n0.052769 0.693343 0.112049 O\n0.947232 0.306656 0.887937 O\n0.193344 0.552767 0.387948 O\n0.447232 0.806659 0.612066 O\n0.306663 0.947236 0.887939 O\n0.552769 0.193346 0.387949 O\n0.806663 0.447237 0.612060 O\n0.693343 0.052765 0.112054 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.348190006104213,
"density_atomic": 0.0851018477735651,
"volume": 258.51377585286446,
"volume_molar": 7.076392484477449,
"formula_full": "Li4 Mn4 Sn2 O12",
"formula_reduced": "Li2Mn2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -157.77375866,
"energy_per_atom": -7.171534484545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.85775866,
"band_gap": 1.0102000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.706000Z",
"spacegroup": 64
},
{
"id": "mp-754420",
"created_at": "2022-09-04T14:42:09.884365Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n5.451758 0.000000 0.000000\n-2.445082 4.961587 0.000000\n-2.629342 -1.356055 4.835151\nLi Fe O F\n7 1 5 1\ndirect\n0.593366 0.119363 0.313903 Li\n0.873574 0.755505 0.355831 Li\n0.734267 0.490991 0.685962 Li\n0.199727 0.474462 0.322994 Li\n0.164140 0.233587 0.673070 Li\n0.420787 0.927372 0.650743 Li\n0.303209 0.663472 0.964052 Li\n0.946705 0.957990 0.973498 Fe\n0.885116 0.083740 0.242328 O\n0.862920 0.217037 0.768293 O\n0.499487 0.623285 0.755754 O\n0.180486 0.806944 0.238060 O\n0.103394 0.878642 0.761099 O\n0.512522 0.425501 0.279585 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.5828032885960996,
"density_atomic": 0.10704362641428267,
"volume": 130.7877962375535,
"volume_molar": 5.62587513309104,
"formula_full": "Li7 Fe1 O5 F1",
"formula_reduced": "Li7FeO5F",
"formula_anonymous": "ABC5D7",
"energy": -77.65359158000001,
"energy_per_atom": -5.546685112857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.50059158,
"band_gap": 0.2707,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.448000Z",
"spacegroup": 1
},
{
"id": "mp-754421",
"created_at": "2022-09-04T14:46:21.049074Z",
"structure_string": "Li10 Nb4 V6 O20\n1.0\n5.236512 0.135217 0.136213\n-2.707638 2.239468 7.097798\n2.257280 -10.256924 0.558169\nLi Nb V O\n10 4 6 20\ndirect\n0.499858 0.499979 0.500026 Li\n0.500143 0.500022 0.999973 Li\n0.228538 0.403623 0.241111 Li\n0.228440 0.403679 0.741138 Li\n0.771562 0.596321 0.758862 Li\n0.771464 0.596378 0.258890 Li\n0.395831 0.786087 0.744427 Li\n0.396127 0.786248 0.244464 Li\n0.603873 0.213751 0.255535 Li\n0.604172 0.213912 0.755573 Li\n0.091087 0.676617 0.495767 Nb\n0.091315 0.676735 0.995802 Nb\n0.908687 0.323267 0.504198 Nb\n0.908914 0.323383 0.004233 Nb\n0.000015 0.999996 0.249993 V\n0.694051 0.901367 0.502473 V\n0.305954 0.098634 0.997526 V\n0.999967 0.999988 0.750014 V\n0.693940 0.901366 0.002394 V\n0.306044 0.098635 0.497605 V\n0.049372 0.854824 0.875497 O\n0.049254 0.854757 0.375474 O\n0.950747 0.145243 0.124525 O\n0.950631 0.145178 0.624502 O\n0.328203 0.937726 0.625447 O\n0.328450 0.937890 0.125523 O\n0.671551 0.062110 0.374477 O\n0.671800 0.062275 0.874552 O\n0.160933 0.545985 0.626095 O\n0.161140 0.546072 0.126048 O\n0.838861 0.453928 0.373952 O\n0.839068 0.454015 0.873904 O\n0.227489 0.246412 0.374452 O\n0.227690 0.246497 0.874414 O\n0.772313 0.753505 0.625586 O\n0.772512 0.753588 0.125547 O\n0.431832 0.655630 0.383287 O\n0.432069 0.655680 0.883260 O\n0.567932 0.344321 0.616739 O\n0.568170 0.344371 0.116713 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.504283825471127,
"density_atomic": 0.1017198089226199,
"volume": 393.237073719129,
"volume_molar": 5.920322524967729,
"formula_full": "Li10 Nb4 V6 O20",
"formula_reduced": "Li5Nb2V3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -312.96221986,
"energy_per_atom": -7.8240554965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.02221986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0013541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.570000Z",
"spacegroup": 2
},
{
"id": "mp-754422",
"created_at": "2022-09-04T14:41:27.395751Z",
"structure_string": "Ba4 Yb8 O16\n1.0\n3.544479 0.000000 0.000000\n0.000000 10.374066 0.000000\n0.000000 0.000000 12.115223\nBa Yb O\n4 8 16\ndirect\n0.250000 0.748447 0.654103 Ba\n0.750000 0.751553 0.154103 Ba\n0.250000 0.248447 0.845897 Ba\n0.750000 0.251553 0.345897 Ba\n0.250000 0.577964 0.391202 Yb\n0.250000 0.578964 0.892372 Yb\n0.750000 0.921036 0.392372 Yb\n0.750000 0.922036 0.891202 Yb\n0.250000 0.077964 0.108798 Yb\n0.250000 0.078964 0.607628 Yb\n0.750000 0.421036 0.107628 Yb\n0.750000 0.422036 0.608798 Yb\n0.750000 0.516206 0.277968 O\n0.250000 0.569923 0.080360 O\n0.750000 0.618469 0.517564 O\n0.750000 0.713332 0.833314 O\n0.250000 0.786668 0.333314 O\n0.250000 0.881531 0.017564 O\n0.750000 0.930077 0.580360 O\n0.250000 0.983794 0.777968 O\n0.750000 0.016206 0.222032 O\n0.250000 0.069923 0.419640 O\n0.750000 0.118469 0.982436 O\n0.750000 0.213332 0.666686 O\n0.250000 0.286668 0.166686 O\n0.250000 0.381531 0.482436 O\n0.750000 0.430077 0.919640 O\n0.250000 0.483794 0.722032 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Yb",
"O"
],
"chemical_system": "Ba-O-Yb",
"density": 8.161776625544965,
"density_atomic": 0.06285288321542545,
"volume": 445.48473463072884,
"volume_molar": 9.581327779919627,
"formula_full": "Ba4 Yb8 O16",
"formula_reduced": "BaYb2O4",
"formula_anonymous": "AB2C4",
"energy": -177.36686963999998,
"energy_per_atom": -6.334531058571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.37486964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0022265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.427000Z",
"spacegroup": 62
},
{
"id": "mp-754423",
"created_at": "2022-09-04T14:39:22.438211Z",
"structure_string": "Mn8 O12 F4\n1.0\n3.172182 -3.327519 0.000000\n3.172182 3.327519 0.000000\n0.000000 0.000000 12.113467\nMn O F\n8 12 4\ndirect\n0.001455 0.998545 0.624524 Mn\n0.001455 0.998545 0.375476 Mn\n0.983126 0.016874 0.125833 Mn\n0.983126 0.016874 0.874167 Mn\n0.514028 0.485972 0.000000 Mn\n0.476131 0.523869 0.500000 Mn\n0.518659 0.481341 0.250275 Mn\n0.518659 0.481341 0.749725 Mn\n0.808863 0.191137 0.250314 O\n0.802571 0.197429 0.000000 O\n0.808863 0.191137 0.749686 O\n0.304071 0.311106 0.625008 O\n0.304071 0.311106 0.374992 O\n0.310213 0.300953 0.125205 O\n0.310213 0.300953 0.874795 O\n0.688894 0.695929 0.625008 O\n0.688894 0.695929 0.374992 O\n0.699047 0.689787 0.125205 O\n0.699047 0.689787 0.874795 O\n0.188371 0.811629 0.500000 O\n0.778979 0.221021 0.500000 F\n0.210460 0.789540 0.243633 F\n0.190351 0.809649 0.000000 F\n0.210460 0.789540 0.756367 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.594018935789776,
"density_atomic": 0.09384997150591977,
"volume": 255.72730193622013,
"volume_molar": 6.416774201812242,
"formula_full": "Mn8 O12 F4",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -189.20390776,
"energy_per_atom": -7.883496156666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.76790776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.037000Z",
"spacegroup": 38
},
{
"id": "mp-754424",
"created_at": "2022-09-04T14:39:32.969258Z",
"structure_string": "Li4 Nb1 Ni3 O8\n1.0\n5.154252 -2.974922 0.000000\n5.154252 2.974922 0.000000\n3.437193 0.000000 4.858208\nLi Nb Ni O\n4 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.261907 0.261907 0.261907 O\n0.759639 0.241057 0.759639 O\n0.759639 0.759639 0.241057 O\n0.738093 0.738093 0.738093 O\n0.241057 0.759639 0.759639 O\n0.240361 0.758943 0.240361 O\n0.240361 0.240361 0.758943 O\n0.758943 0.240361 0.240361 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Ni",
"O"
],
"chemical_system": "Li-Nb-Ni-O",
"density": 4.734028173355573,
"density_atomic": 0.1073921780943134,
"volume": 148.98664208066032,
"volume_molar": 5.607615812309224,
"formula_full": "Li4 Nb1 Ni3 O8",
"formula_reduced": "Li4NbNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.52158398,
"energy_per_atom": -6.65759899875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.40258398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.059000Z",
"spacegroup": 166
},
{
"id": "mp-754425",
"created_at": "2022-09-04T14:40:33.638543Z",
"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n-0.003177 3.082219 -5.031511\n-5.214108 -1.564195 2.498889\n-1.693062 2.569187 5.027779\nLi Mn Cr O\n2 1 3 8\ndirect\n0.999983 0.500009 0.500000 Li\n0.999985 0.500010 0.999977 Li\n0.999973 0.999992 0.999962 Mn\n0.500109 0.000092 0.499980 Cr\n0.000025 0.999862 0.500019 Cr\n0.499941 0.000023 0.000051 Cr\n0.778046 0.796142 0.741786 O\n0.248510 0.789570 0.729468 O\n0.778038 0.796139 0.240118 O\n0.247861 0.789553 0.229156 O\n0.752116 0.210413 0.770859 O\n0.221968 0.203879 0.759904 O\n0.751470 0.210434 0.270522 O\n0.221977 0.203883 0.258200 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.944179630627498,
"density_atomic": 0.09425462801741602,
"volume": 148.53382050813602,
"volume_molar": 6.389225533718356,
"formula_full": "Li2 Mn1 Cr3 O8",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -112.19701015,
"energy_per_atom": -8.014072153571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.03601015,
"band_gap": 0.2563999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0010631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.146000Z",
"spacegroup": 12
},
{
"id": "mp-754426",
"created_at": "2022-09-04T14:47:08.694281Z",
"structure_string": "Na12 Ni4 O8\n1.0\n8.541857 0.000000 0.000000\n0.000000 5.918641 0.000000\n0.000000 3.100035 7.363823\nNa Ni O\n12 4 8\ndirect\n0.786045 0.735500 0.688566 Na\n0.531999 0.239997 0.125100 Na\n0.965184 0.251701 0.999822 Na\n0.286045 0.264500 0.811434 Na\n0.968001 0.239997 0.625100 Na\n0.534816 0.251701 0.499822 Na\n0.465184 0.748299 0.500178 Na\n0.031999 0.760003 0.374900 Na\n0.713955 0.735500 0.188566 Na\n0.034816 0.748299 0.000178 Na\n0.468001 0.760003 0.874900 Na\n0.213955 0.264500 0.311434 Na\n0.172791 0.794955 0.672210 Ni\n0.672791 0.205045 0.827790 Ni\n0.327209 0.794955 0.172210 Ni\n0.827209 0.205045 0.327790 Ni\n0.039717 0.544208 0.721674 O\n0.539717 0.455792 0.778326 O\n0.686976 0.962935 0.382090 O\n0.186976 0.037065 0.117910 O\n0.813024 0.962935 0.882090 O\n0.313024 0.037065 0.617910 O\n0.460283 0.544208 0.221674 O\n0.960283 0.455792 0.278326 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.8486013729633965,
"density_atomic": 0.06446642778884754,
"volume": 372.2867983101107,
"volume_molar": 9.34151459380507,
"formula_full": "Na12 Ni4 O8",
"formula_reduced": "Na3NiO2",
"formula_anonymous": "AB2C3",
"energy": -107.05139912,
"energy_per_atom": -4.460474963333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.39139912,
"band_gap": 1.4387,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9989438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.299000Z",
"spacegroup": 14
},
{
"id": "mp-754427",
"created_at": "2022-09-04T14:44:08.675156Z",
"structure_string": "Li2 Fe6 O4 F12\n1.0\n4.701766 0.000000 0.000000\n0.000000 5.605188 0.000000\n0.000000 1.015152 10.334943\nLi Fe O F\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.991562 0.270285 0.246766 Fe\n0.491562 0.729715 0.253234 Fe\n0.000000 0.500000 0.500000 Fe\n0.508438 0.270285 0.746766 Fe\n0.008438 0.729715 0.753234 Fe\n0.694426 0.482806 0.168793 O\n0.194426 0.517194 0.331207 O\n0.805574 0.482806 0.668793 O\n0.305574 0.517194 0.831207 O\n0.198700 0.271363 0.077994 F\n0.301902 0.772578 0.075550 F\n0.793158 0.981570 0.183285 F\n0.293158 0.018430 0.316715 F\n0.801902 0.227422 0.424450 F\n0.698700 0.728637 0.422006 F\n0.301300 0.271363 0.577994 F\n0.198098 0.772578 0.575550 F\n0.706842 0.981570 0.683285 F\n0.206842 0.018430 0.816715 F\n0.698098 0.227422 0.924450 F\n0.801300 0.728637 0.922006 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.9075155429149144,
"density_atomic": 0.08811542926822603,
"volume": 272.37000601725805,
"volume_molar": 6.834377145991563,
"formula_full": "Li2 Fe6 O4 F12",
"formula_reduced": "LiFe3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -156.62490896,
"energy_per_atom": -6.526037873333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.79690896,
"band_gap": 1.7498,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.478000Z",
"spacegroup": 14
},
{
"id": "mp-754428",
"created_at": "2022-09-04T14:40:23.647649Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n-0.000809 -0.009269 5.211477\n9.028555 6.859408 0.012642\n-8.928943 6.726354 -0.036584\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.754580 0.159159 0.075586 Na\n0.754596 0.659212 0.575692 Na\n0.251357 0.378795 0.123505 Na\n0.251324 0.878817 0.623574 Na\n0.754064 0.621994 0.881774 Na\n0.754116 0.121940 0.381676 Na\n0.751861 0.868997 0.127932 Na\n0.751822 0.369074 0.627939 Na\n0.242771 0.839100 0.920821 Na\n0.242783 0.339095 0.420792 Na\n0.212468 0.158955 0.872252 Li\n0.212505 0.658974 0.372231 Li\n0.779023 0.055379 0.699210 Mn\n0.223942 0.944167 0.305414 Mn\n0.779197 0.555239 0.199484 Mn\n0.223749 0.444326 0.805254 Mn\n0.708273 0.329094 0.918652 P\n0.708553 0.828892 0.418702 P\n0.300150 0.668939 0.086776 P\n0.300079 0.168959 0.586695 P\n0.734376 0.403508 0.344860 C\n0.734369 0.903574 0.844813 C\n0.261355 0.592489 0.646598 C\n0.261330 0.092492 0.146629 C\n0.279152 0.158989 0.069105 O\n0.279179 0.658994 0.569117 O\n0.961242 0.431427 0.312552 O\n0.961210 0.931463 0.812550 O\n0.532928 0.450701 0.306078 O\n0.532861 0.950709 0.806017 O\n0.821376 0.197206 0.875730 O\n0.821718 0.696932 0.376187 O\n0.774043 0.378029 0.059075 O\n0.774048 0.878057 0.559110 O\n0.408742 0.324178 0.901311 O\n0.409049 0.823935 0.401251 O\n0.182581 0.595191 0.172163 O\n0.182765 0.095168 0.672069 O\n0.820551 0.411800 0.841486 O\n0.820990 0.911481 0.341511 O\n0.599007 0.661730 0.094401 O\n0.598975 0.161813 0.594305 O\n0.214930 0.617387 0.948691 O\n0.214814 0.117358 0.448638 O\n0.216861 0.806165 0.127163 O\n0.216486 0.306132 0.627076 O\n0.467302 0.554767 0.692395 O\n0.467317 0.054844 0.192430 O\n0.037897 0.561613 0.680917 O\n0.037899 0.061614 0.180915 O\n0.708710 0.830585 0.915439 O\n0.708725 0.330564 0.415449 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.830240027702322,
"density_atomic": 0.08180266835084687,
"volume": 635.6760854911851,
"volume_molar": 7.361790124218674,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -374.09503936,
"energy_per_atom": -7.194135372307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.18703936,
"band_gap": 3.0618,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.322000Z",
"spacegroup": 1
}
]
}