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=-decomposes_to&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12160",
"results": [
{
"id": "mp-561705",
"created_at": "2022-09-04T14:46:23.011782Z",
"structure_string": "Zn8 Co8 Te8 Br16 O24\n1.0\n7.806239 0.000000 0.000000\n0.000000 10.795403 0.000000\n0.000000 0.000000 16.439753\nZn Co Te Br O\n8 8 8 16 24\ndirect\n0.343566 0.996991 0.602268 Zn\n0.656434 0.496991 0.102268 Zn\n0.156434 0.003009 0.102268 Zn\n0.843566 0.503009 0.602268 Zn\n0.843566 0.996991 0.897732 Zn\n0.343566 0.503009 0.897732 Zn\n0.156434 0.496991 0.397732 Zn\n0.656434 0.003009 0.397732 Zn\n0.607523 0.771162 0.965024 Co\n0.392477 0.271162 0.465024 Co\n0.892477 0.271162 0.034976 Co\n0.607523 0.728838 0.534976 Co\n0.107523 0.728838 0.965024 Co\n0.892477 0.228838 0.465024 Co\n0.107523 0.771162 0.534976 Co\n0.392477 0.228838 0.034976 Co\n0.786898 0.971006 0.595953 Te\n0.286898 0.528994 0.595953 Te\n0.286898 0.971006 0.904047 Te\n0.213102 0.028994 0.404047 Te\n0.786898 0.528994 0.904047 Te\n0.713102 0.471006 0.404047 Te\n0.213102 0.471006 0.095953 Te\n0.713102 0.028994 0.095953 Te\n0.657094 0.908254 0.798150 Br\n0.157094 0.908254 0.701850 Br\n0.439369 0.291880 0.882470 Br\n0.439369 0.208120 0.617530 Br\n0.157094 0.591746 0.798150 Br\n0.342906 0.408254 0.298150 Br\n0.060631 0.791880 0.117530 Br\n0.560631 0.708120 0.117530 Br\n0.842906 0.091746 0.298150 Br\n0.560631 0.791880 0.382470 Br\n0.939369 0.208120 0.882470 Br\n0.342906 0.091746 0.201850 Br\n0.060631 0.708120 0.382470 Br\n0.657094 0.591746 0.701850 Br\n0.842906 0.408254 0.201850 Br\n0.939369 0.291880 0.617530 Br\n0.196770 0.944035 0.507128 O\n0.561017 0.591948 0.919106 O\n0.857423 0.687429 0.943059 O\n0.303230 0.444035 0.492872 O\n0.142577 0.187429 0.443059 O\n0.061017 0.591948 0.580894 O\n0.438983 0.091948 0.419106 O\n0.642577 0.312571 0.443059 O\n0.696770 0.555965 0.507128 O\n0.196770 0.555965 0.992872 O\n0.061017 0.908052 0.919106 O\n0.938983 0.408052 0.419106 O\n0.303230 0.055965 0.007128 O\n0.938983 0.091948 0.080894 O\n0.561017 0.908052 0.580894 O\n0.642577 0.187429 0.056941 O\n0.696770 0.944035 0.992872 O\n0.803230 0.444035 0.007128 O\n0.357423 0.812571 0.943059 O\n0.857423 0.812571 0.556941 O\n0.357423 0.687429 0.556941 O\n0.803230 0.055965 0.492872 O\n0.142577 0.312571 0.056941 O\n0.438983 0.408052 0.080894 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Zn",
"Co",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Te-Zn",
"density": 4.40842356096472,
"density_atomic": 0.046195958505529024,
"volume": 1385.4025778540795,
"volume_molar": 13.036077082975197,
"formula_full": "Zn8 Co8 Te8 Br16 O24",
"formula_reduced": "ZnCoTeBr2O3",
"formula_anonymous": "ABCD2E3",
"energy": -319.45959374999995,
"energy_per_atom": -4.991556152343749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.32359375,
"band_gap": 2.5411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8625666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.410000Z",
"spacegroup": 56
},
{
"id": "mp-622210",
"created_at": "2022-09-04T14:46:23.017467Z",
"structure_string": "Ba2 La1 Cu3 O7\n1.0\n3.912033 0.000000 0.000000\n0.000000 3.978575 0.000000\n0.000000 0.000000 11.900925\nBa La Cu O\n2 1 3 7\ndirect\n0.000000 0.000000 0.179016 Ba\n0.000000 0.000000 0.820984 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.344307 Cu\n0.500000 0.500000 0.655693 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.842396 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.366317 O\n0.000000 0.500000 0.630939 O\n0.500000 0.500000 0.157604 O\n0.500000 0.000000 0.633683 O\n0.000000 0.500000 0.369061 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"La",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O",
"density": 6.420495647479224,
"density_atomic": 0.07018310450876449,
"volume": 185.22976563934353,
"volume_molar": 8.580613243245677,
"formula_full": "Ba2 La1 Cu3 O7",
"formula_reduced": "Ba2LaCu3O7",
"formula_anonymous": "AB2C3D7",
"energy": -83.90344788,
"energy_per_atom": -6.454111375384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.09444788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.835000Z",
"spacegroup": 47
},
{
"id": "mp-1283194",
"created_at": "2022-09-04T14:46:23.027940Z",
"structure_string": "Na2 Co4 O6\n1.0\n0.020657 -0.001072 5.187772\n5.101778 2.965024 0.019648\n-5.100682 2.963245 -0.020898\nNa Co O\n2 4 6\ndirect\n0.994580 0.327460 0.326633 Na\n0.494521 0.672743 0.673022 Na\n0.018607 0.010950 0.670710 Co\n0.507735 0.995004 0.325827 Co\n0.518639 0.329592 0.988888 Co\n0.007826 0.674425 0.005178 Co\n0.465975 0.276584 0.286005 O\n0.965600 0.713960 0.723281 O\n0.396501 0.047140 0.654464 O\n0.896335 0.345543 0.952127 O\n0.377651 0.672869 0.066645 O\n0.877827 0.933729 0.327220 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.9978760482387417,
"density_atomic": 0.07648996529484715,
"volume": 156.88332389410033,
"volume_molar": 7.873112161557862,
"formula_full": "Na2 Co4 O6",
"formula_reduced": "NaCo2O3",
"formula_anonymous": "AB2C3",
"energy": -78.15076758999999,
"energy_per_atom": -6.5125639658333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.47676759,
"band_gap": 0.7090000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.256000Z",
"spacegroup": 9
},
{
"id": "mp-707924",
"created_at": "2022-09-04T14:46:23.049684Z",
"structure_string": "In8 P8 H32 N8 O40\n1.0\n9.578772 0.000000 0.000000\n0.000000 9.578772 0.000000\n0.000000 0.000000 11.216999\nIn P H N O\n8 8 32 8 40\ndirect\n0.596466 0.403534 0.250000 In\n0.403534 0.596466 0.750000 In\n0.903534 0.903534 0.500000 In\n0.096466 0.096466 0.000000 In\n0.153652 0.846348 0.250000 In\n0.846348 0.153652 0.750000 In\n0.346348 0.346348 0.500000 In\n0.653652 0.653652 0.000000 In\n0.838962 0.685590 0.255349 P\n0.161038 0.314410 0.755349 P\n0.185590 0.661038 0.505349 P\n0.814410 0.338962 0.005349 P\n0.314410 0.161038 0.244651 P\n0.685590 0.838962 0.744651 P\n0.661038 0.185590 0.494651 P\n0.338962 0.814410 0.994651 P\n0.940507 0.234420 0.317721 H\n0.059493 0.765580 0.817721 H\n0.734420 0.559493 0.567721 H\n0.265580 0.440507 0.067721 H\n0.765580 0.059493 0.182279 H\n0.234420 0.940507 0.682279 H\n0.559493 0.734420 0.432279 H\n0.440507 0.265580 0.932279 H\n0.981576 0.394602 0.367537 H\n0.018424 0.605398 0.867537 H\n0.894602 0.518424 0.617537 H\n0.105398 0.481576 0.117537 H\n0.605398 0.018424 0.132463 H\n0.394602 0.981576 0.632463 H\n0.518424 0.894602 0.382463 H\n0.481576 0.105398 0.882463 H\n0.943208 0.369562 0.224484 H\n0.056792 0.630438 0.724484 H\n0.869562 0.556792 0.474484 H\n0.130438 0.443208 0.974484 H\n0.630438 0.056792 0.275516 H\n0.369562 0.943208 0.775516 H\n0.556792 0.869562 0.525516 H\n0.443208 0.130438 0.025516 H\n0.096415 0.302934 0.288043 H\n0.903585 0.697066 0.788043 H\n0.802934 0.403585 0.538043 H\n0.197066 0.596415 0.038043 H\n0.697066 0.903585 0.211957 H\n0.302934 0.096415 0.711957 H\n0.403585 0.802934 0.461957 H\n0.596415 0.197066 0.961957 H\n0.990558 0.326544 0.298190 N\n0.009442 0.673456 0.798190 N\n0.826544 0.509442 0.548190 N\n0.173456 0.490558 0.048190 N\n0.673456 0.009442 0.201810 N\n0.326544 0.990558 0.701810 N\n0.509442 0.826544 0.451810 N\n0.490558 0.173456 0.951810 N\n0.765849 0.751064 0.144103 O\n0.234151 0.248936 0.644103 O\n0.251064 0.734151 0.394103 O\n0.748936 0.265849 0.894103 O\n0.248936 0.234151 0.355897 O\n0.751064 0.765849 0.855897 O\n0.734151 0.251064 0.605897 O\n0.265849 0.748936 0.105897 O\n0.779942 0.538596 0.281870 O\n0.220058 0.461404 0.781870 O\n0.038596 0.720058 0.531870 O\n0.961404 0.279942 0.031870 O\n0.461404 0.220058 0.218130 O\n0.538596 0.779942 0.718130 O\n0.720058 0.038596 0.468130 O\n0.279942 0.961404 0.968130 O\n0.998785 0.673202 0.238597 O\n0.001215 0.326798 0.738597 O\n0.173202 0.501215 0.488597 O\n0.826798 0.498785 0.988597 O\n0.326798 0.001215 0.261403 O\n0.673202 0.998785 0.761403 O\n0.501215 0.173202 0.511403 O\n0.498785 0.826798 0.011403 O\n0.799864 0.782306 0.362254 O\n0.200136 0.217694 0.862254 O\n0.282306 0.700136 0.612254 O\n0.717694 0.299864 0.112254 O\n0.217694 0.200136 0.137746 O\n0.782306 0.799864 0.637746 O\n0.700136 0.282306 0.387746 O\n0.299864 0.717694 0.887746 O\n0.472775 0.490887 0.392543 O\n0.527225 0.509113 0.892543 O\n0.990887 0.027225 0.642543 O\n0.009113 0.972775 0.142543 O\n0.509113 0.527225 0.107457 O\n0.490887 0.472775 0.607457 O\n0.027225 0.990887 0.357457 O\n0.972775 0.009113 0.857457 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"In",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-In-N-O-P",
"density": 3.147204198025754,
"density_atomic": 0.09327706659852963,
"volume": 1029.1918850020236,
"volume_molar": 6.456185833887415,
"formula_full": "In8 P8 H32 N8 O40",
"formula_reduced": "InPH4NO5",
"formula_anonymous": "ABCD4E5",
"energy": -580.56089182,
"energy_per_atom": -6.047509289791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.19289182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9977857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.020000Z",
"spacegroup": 96
},
{
"id": "mp-1094481",
"created_at": "2022-09-04T14:46:23.084670Z",
"structure_string": "Mg8 Ti6\n1.0\n4.097049 -7.096297 0.000000\n4.097049 7.096297 0.000000\n0.000000 0.000000 4.884142\nMg Ti\n8 6\ndirect\n0.625831 0.536680 0.750000 Mg\n0.374169 0.463320 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.536680 0.910849 0.250000 Mg\n0.910849 0.374169 0.750000 Mg\n0.089151 0.625831 0.250000 Mg\n0.463320 0.089151 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.829134 0.787706 0.250000 Ti\n0.170866 0.212294 0.750000 Ti\n0.787706 0.958572 0.750000 Ti\n0.958572 0.170866 0.250000 Ti\n0.041428 0.829134 0.750000 Ti\n0.212294 0.041428 0.250000 Ti\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.816126952901704,
"density_atomic": 0.049295447822180205,
"volume": 284.00188290207154,
"volume_molar": 12.21642367815223,
"formula_full": "Mg8 Ti6",
"formula_reduced": "Mg4Ti3",
"formula_anonymous": "A3B4",
"energy": -58.35240314000001,
"energy_per_atom": -4.168028795714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.35240314000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7236261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.505000Z",
"spacegroup": 176
},
{
"id": "mp-1201775",
"created_at": "2022-09-04T14:46:23.006288Z",
"structure_string": "Eu8 Ga16 Se32\n1.0\n0.000000 10.778581 10.924051\n6.458657 0.000000 10.924051\n6.458657 10.778581 0.000000\nEu Ga Se\n8 16 32\ndirect\n0.498077 0.498077 0.001923 Eu\n0.001923 0.001923 0.498077 Eu\n0.751923 0.751923 0.248077 Eu\n0.248077 0.248077 0.751923 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Eu\n0.489955 0.758918 0.737350 Ga\n0.758918 0.489955 0.013778 Ga\n0.737350 0.013778 0.489955 Ga\n0.013778 0.737350 0.758918 Ga\n0.760045 0.491082 0.512650 Ga\n0.491082 0.760045 0.236222 Ga\n0.512650 0.236222 0.760045 Ga\n0.236222 0.512650 0.491082 Ga\n0.986339 0.263227 0.654960 Ga\n0.263227 0.986339 0.095473 Ga\n0.654960 0.095473 0.986339 Ga\n0.095473 0.654960 0.263227 Ga\n0.263661 0.986773 0.595040 Ga\n0.986773 0.263661 0.154527 Ga\n0.595040 0.154527 0.263661 Ga\n0.154527 0.595040 0.986773 Ga\n0.467426 0.279940 0.969787 Se\n0.279940 0.467426 0.282846 Se\n0.969787 0.282846 0.467426 Se\n0.282846 0.969787 0.279940 Se\n0.782574 0.970060 0.280213 Se\n0.970060 0.782574 0.967154 Se\n0.280213 0.967154 0.782574 Se\n0.967154 0.280213 0.970060 Se\n0.471288 0.776832 0.941455 Se\n0.776832 0.471288 0.810424 Se\n0.941455 0.810424 0.471288 Se\n0.810424 0.941455 0.776832 Se\n0.778712 0.473168 0.308545 Se\n0.473168 0.778712 0.439576 Se\n0.308545 0.439576 0.778712 Se\n0.439576 0.308545 0.473168 Se\n0.038695 0.541408 0.711520 Se\n0.541408 0.038695 0.708377 Se\n0.711520 0.708377 0.038695 Se\n0.708377 0.711520 0.541408 Se\n0.211305 0.708592 0.538480 Se\n0.708592 0.211305 0.541623 Se\n0.538480 0.541623 0.211305 Se\n0.541623 0.538480 0.708592 Se\n0.211433 0.709150 0.038441 Se\n0.709150 0.211433 0.040976 Se\n0.038441 0.040976 0.211433 Se\n0.040976 0.038441 0.709150 Se\n0.038567 0.540850 0.211559 Se\n0.540850 0.038567 0.209024 Se\n0.211559 0.209024 0.038567 Se\n0.209024 0.211559 0.540850 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"Se"
],
"chemical_system": "Eu-Ga-Se",
"density": 5.303823734345522,
"density_atomic": 0.03681887389682477,
"volume": 1520.9590645527428,
"volume_molar": 16.35612424452597,
"formula_full": "Eu8 Ga16 Se32",
"formula_reduced": "Eu(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -315.66565615,
"energy_per_atom": -5.636886716964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.56165615,
"band_gap": 0.1126,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.183000Z",
"spacegroup": 70
},
{
"id": "mp-554199",
"created_at": "2022-09-04T14:46:23.007748Z",
"structure_string": "Rb2 Sn2 I2 O12\n1.0\n2.692930 -4.664292 0.000000\n2.692930 4.664292 0.000000\n0.000000 0.000000 12.731772\nRb Sn I O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.750000 Sn\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n0.025670 0.397546 0.337789 O\n0.371876 0.397546 0.162211 O\n0.628124 0.025670 0.837789 O\n0.974330 0.602454 0.837789 O\n0.602454 0.974330 0.162211 O\n0.397546 0.371876 0.837789 O\n0.397546 0.025670 0.662211 O\n0.025670 0.628124 0.162211 O\n0.602454 0.628124 0.337789 O\n0.974330 0.371876 0.662211 O\n0.628124 0.602454 0.662211 O\n0.371876 0.974330 0.337789 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"I",
"O"
],
"chemical_system": "I-O-Rb-Sn",
"density": 4.434629390729569,
"density_atomic": 0.056278545067052786,
"volume": 319.8376926509737,
"volume_molar": 10.700597808321005,
"formula_full": "Rb2 Sn2 I2 O12",
"formula_reduced": "RbSnIO6",
"formula_anonymous": "ABCD6",
"energy": -99.67011464,
"energy_per_atom": -5.537228591111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.42611464,
"band_gap": 2.1663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.146000Z",
"spacegroup": 182
},
{
"id": "mp-631312",
"created_at": "2022-09-04T14:46:23.009089Z",
"structure_string": "In1 P2 Pb1\n1.0\n0.000000 3.550087 3.550087\n3.550087 0.000000 3.550087\n3.550087 3.550087 0.000000\nIn P Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 P\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"P",
"Pb"
],
"chemical_system": "In-P-Pb",
"density": 7.125155458312336,
"density_atomic": 0.044700564440954896,
"volume": 89.48432866622102,
"volume_molar": 13.472180576052152,
"formula_full": "In1 P2 Pb1",
"formula_reduced": "InP2Pb",
"formula_anonymous": "ABC2",
"energy": -14.97054327,
"energy_per_atom": -3.7426358175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.97054327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.981000Z",
"spacegroup": 216
},
{
"id": "mp-1200309",
"created_at": "2022-09-04T14:46:23.011976Z",
"structure_string": "Hf4 Cd4 C24 O68\n1.0\n17.026763 0.000000 0.000000\n0.000000 8.946507 0.000000\n0.000000 2.828389 9.540370\nHf Cd C O\n4 4 24 68\ndirect\n0.410184 0.811189 0.873421 Hf\n0.910184 0.188811 0.626579 Hf\n0.589816 0.188811 0.126579 Hf\n0.089816 0.811189 0.373421 Hf\n0.373708 0.453489 0.472488 Cd\n0.873708 0.546511 0.027512 Cd\n0.626292 0.546511 0.527512 Cd\n0.126292 0.453489 0.972488 Cd\n0.564116 0.375497 0.315372 C\n0.064116 0.624503 0.184628 C\n0.435884 0.624503 0.684628 C\n0.935884 0.375497 0.815372 C\n0.654347 0.344093 0.321247 C\n0.154347 0.655907 0.178753 C\n0.345653 0.655907 0.678753 C\n0.845653 0.344093 0.821247 C\n0.408524 0.704615 0.188394 C\n0.908524 0.295385 0.311606 C\n0.591476 0.295385 0.811606 C\n0.091476 0.704615 0.688394 C\n0.374001 0.563633 0.146874 C\n0.874001 0.436367 0.353126 C\n0.625999 0.436367 0.853126 C\n0.125999 0.563633 0.646874 C\n0.889830 0.841645 0.756645 C\n0.389830 0.158355 0.743355 C\n0.110170 0.158355 0.243355 C\n0.610170 0.841645 0.256645 C\n0.405523 0.095743 0.616033 C\n0.905523 0.904257 0.883967 C\n0.594477 0.904257 0.383967 C\n0.094477 0.095743 0.116033 C\n0.532146 0.434277 0.399767 O\n0.032146 0.565723 0.100233 O\n0.467854 0.565723 0.600233 O\n0.967854 0.434277 0.899767 O\n0.471732 0.664706 0.784199 O\n0.971732 0.335294 0.715801 O\n0.528268 0.335294 0.215801 O\n0.028268 0.664706 0.284199 O\n0.321711 0.732323 0.764798 O\n0.821711 0.267677 0.735202 O\n0.678289 0.267677 0.235202 O\n0.178289 0.732323 0.264798 O\n0.303728 0.610290 0.596621 O\n0.803728 0.389710 0.903379 O\n0.696272 0.389710 0.403379 O\n0.196272 0.610290 0.096621 O\n0.935659 0.187293 0.418068 O\n0.435659 0.812707 0.081932 O\n0.064341 0.812707 0.581932 O\n0.564341 0.187293 0.918068 O\n0.907914 0.291925 0.188176 O\n0.407914 0.708075 0.311824 O\n0.092086 0.708075 0.811824 O\n0.592086 0.291925 0.688176 O\n0.370915 0.587986 0.013126 O\n0.870915 0.412014 0.486874 O\n0.629085 0.412014 0.986874 O\n0.129085 0.587986 0.513126 O\n0.853210 0.555301 0.261376 O\n0.353210 0.444699 0.238624 O\n0.146790 0.444699 0.738624 O\n0.646790 0.555301 0.761376 O\n0.893141 0.950421 0.638396 O\n0.393141 0.049579 0.861604 O\n0.106859 0.049579 0.361604 O\n0.606859 0.950421 0.138396 O\n0.375363 0.297793 0.726919 O\n0.875363 0.702207 0.773081 O\n0.624637 0.702207 0.273081 O\n0.124637 0.297793 0.226919 O\n0.397274 0.183093 0.494872 O\n0.897274 0.816907 0.005128 O\n0.602726 0.816907 0.505128 O\n0.102726 0.183093 0.994872 O\n0.574573 0.048727 0.348203 O\n0.074573 0.951273 0.151797 O\n0.425427 0.951273 0.651797 O\n0.925427 0.048727 0.848203 O\n0.448326 0.117868 0.133480 O\n0.948326 0.882132 0.366520 O\n0.551674 0.882132 0.866520 O\n0.051674 0.117868 0.633480 O\n0.240018 0.348799 0.480230 O\n0.740018 0.651201 0.019770 O\n0.759982 0.651201 0.519770 O\n0.259982 0.348799 0.980230 O\n0.267121 0.905370 0.994175 O\n0.767121 0.094630 0.505825 O\n0.732879 0.094630 0.005825 O\n0.232879 0.905370 0.494175 O\n0.272519 0.992479 0.069663 O\n0.772519 0.007521 0.430337 O\n0.727481 0.007521 0.930337 O\n0.227481 0.992479 0.569663 O\n0.594378 0.920286 0.762530 O\n0.094378 0.079714 0.737470 O\n0.405622 0.079714 0.237470 O\n0.905622 0.920286 0.262530 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Hf",
"Cd",
"C",
"O"
],
"chemical_system": "C-Cd-Hf-O",
"density": 2.9020254786274093,
"density_atomic": 0.06880962401839542,
"volume": 1453.2850807797788,
"volume_molar": 8.7518873208638,
"formula_full": "Hf4 Cd4 C24 O68",
"formula_reduced": "HfCdC6O17",
"formula_anonymous": "ABC6D17",
"energy": -702.50883056,
"energy_per_atom": -7.0250883056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -691.56083056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0087876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.756000Z",
"spacegroup": 14
},
{
"id": "mp-1193847",
"created_at": "2022-09-04T14:46:23.015442Z",
"structure_string": "Hf6 Al16 Co7\n1.0\n0.000000 5.996911 5.996911\n5.996911 0.000000 5.996911\n5.996911 5.996911 0.000000\nHf Al Co\n6 16 7\ndirect\n0.691793 0.691793 0.308207 Hf\n0.308207 0.691793 0.308207 Hf\n0.691793 0.308207 0.308207 Hf\n0.308207 0.308207 0.691793 Hf\n0.691793 0.308207 0.691793 Hf\n0.308207 0.691793 0.691793 Hf\n0.881560 0.881560 0.355319 Al\n0.881560 0.355319 0.881560 Al\n0.355319 0.881560 0.881560 Al\n0.881560 0.881560 0.881560 Al\n0.118440 0.118440 0.644681 Al\n0.118440 0.644681 0.118440 Al\n0.644681 0.118440 0.118440 Al\n0.118440 0.118440 0.118440 Al\n0.664693 0.664693 0.005921 Al\n0.664693 0.005921 0.664693 Al\n0.005921 0.664693 0.664693 Al\n0.664693 0.664693 0.664693 Al\n0.335307 0.335307 0.994079 Al\n0.335307 0.994079 0.335307 Al\n0.994079 0.335307 0.335307 Al\n0.335307 0.335307 0.335307 Al\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Co"
],
"chemical_system": "Al-Co-Hf",
"density": 7.373016482281836,
"density_atomic": 0.06723341819187113,
"volume": 431.33311945020597,
"volume_molar": 8.95706468889322,
"formula_full": "Hf6 Al16 Co7",
"formula_reduced": "Hf6Al16Co7",
"formula_anonymous": "A6B7C16",
"energy": -185.32137103,
"energy_per_atom": -6.390392104482759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.32137103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7108417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.876000Z",
"spacegroup": 225
},
{
"id": "mp-1219956",
"created_at": "2022-09-04T14:46:23.022308Z",
"structure_string": "Pr4 Al1 Fe33\n1.0\n4.299642 4.872650 0.000000\n-4.299642 4.872650 0.000000\n0.000000 2.169059 12.843352\nPr Al Fe\n4 1 33\ndirect\n0.346704 0.346704 0.671933 Pr\n0.342049 0.342049 0.171631 Pr\n0.658037 0.658037 0.828483 Pr\n0.655929 0.655929 0.329748 Pr\n0.095211 0.095211 0.547653 Al\n0.713807 0.285589 0.500448 Fe\n0.712324 0.287713 0.999897 Fe\n0.288018 0.000410 0.855633 Fe\n0.286007 0.999831 0.357036 Fe\n0.000861 0.713965 0.642616 Fe\n0.000431 0.711730 0.144416 Fe\n0.713965 0.000861 0.642616 Fe\n0.711730 0.000431 0.144416 Fe\n0.000410 0.288018 0.855633 Fe\n0.999831 0.286007 0.357036 Fe\n0.287713 0.712324 0.999897 Fe\n0.285589 0.713807 0.500448 Fe\n0.000241 0.000241 0.750314 Fe\n0.999506 0.999506 0.249910 Fe\n0.000121 0.500076 0.500032 Fe\n0.999440 0.500037 0.000008 Fe\n0.500037 0.999440 0.000008 Fe\n0.500076 0.000121 0.500032 Fe\n0.659288 0.659288 0.576322 Fe\n0.659472 0.659472 0.077099 Fe\n0.658975 0.153804 0.829321 Fe\n0.657874 0.152224 0.329791 Fe\n0.153804 0.658975 0.829321 Fe\n0.152224 0.657874 0.329791 Fe\n0.340312 0.340312 0.923243 Fe\n0.340938 0.340938 0.423083 Fe\n0.342864 0.846018 0.670206 Fe\n0.342128 0.846468 0.170550 Fe\n0.846018 0.342864 0.670206 Fe\n0.846468 0.342128 0.170550 Fe\n0.096474 0.096474 0.048471 Fe\n0.903759 0.903759 0.952108 Fe\n0.901365 0.901365 0.450091 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Pr",
"density": 7.508860608577371,
"density_atomic": 0.07061186814467062,
"volume": 538.1531603461482,
"volume_molar": 8.528510742219353,
"formula_full": "Pr4 Al1 Fe33",
"formula_reduced": "Pr4AlFe33",
"formula_anonymous": "AB4C33",
"energy": -301.13680802,
"energy_per_atom": -7.924652842631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.13680802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.8766949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.979000Z",
"spacegroup": 8
},
{
"id": "mp-754751",
"created_at": "2022-09-04T14:46:23.022814Z",
"structure_string": "Li3 Nb3 Te1 O12\n1.0\n5.199091 0.000000 0.000000\n0.026367 5.526030 0.000000\n0.029696 0.581349 7.602979\nLi Nb Te O\n3 3 1 12\ndirect\n0.502718 0.002079 0.752680 Li\n0.493889 0.989587 0.250911 Li\n0.002888 0.498511 0.744334 Li\n0.497819 0.559754 0.528609 Nb\n0.491274 0.570172 0.033812 Nb\n0.998238 0.061919 0.528495 Nb\n0.000653 0.081406 0.036130 Te\n0.696293 0.903962 0.983835 O\n0.321869 0.911732 0.492445 O\n0.808469 0.783153 0.612816 O\n0.207554 0.801643 0.108720 O\n0.378082 0.607425 0.798806 O\n0.600973 0.600711 0.291460 O\n0.816789 0.390578 0.979393 O\n0.183859 0.398509 0.506844 O\n0.696056 0.279192 0.609742 O\n0.302105 0.272445 0.109548 O\n0.129893 0.104380 0.799116 O\n0.872607 0.085292 0.282717 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 4.706628960342087,
"density_atomic": 0.08698195262042296,
"volume": 218.4361172358746,
"volume_molar": 6.923437079275258,
"formula_full": "Li3 Nb3 Te1 O12",
"formula_reduced": "Li3Nb3TeO12",
"formula_anonymous": "AB3C3D12",
"energy": -147.61825482,
"energy_per_atom": -7.769381832631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.37425482,
"band_gap": 2.0593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.011000Z",
"spacegroup": 1
}
]
}