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=is_theoretical&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12182",
"results": [
{
"id": "mp-775167",
"created_at": "2022-09-04T14:47:11.247524Z",
"structure_string": "Fe2 Cu2 P4 O16\n1.0\n5.966617 0.000000 0.000000\n0.000000 5.049098 0.000000\n0.000000 0.635007 9.984171\nFe Cu P O\n2 2 4 16\ndirect\n0.750000 0.459080 0.782604 Fe\n0.250000 0.540920 0.217396 Fe\n0.250000 0.867561 0.696178 Cu\n0.750000 0.132439 0.303822 Cu\n0.250000 0.403115 0.895733 P\n0.750000 0.941569 0.601806 P\n0.250000 0.058431 0.398194 P\n0.750000 0.596885 0.104267 P\n0.750000 0.643231 0.950904 O\n0.250000 0.713582 0.867322 O\n0.039535 0.284058 0.831667 O\n0.460465 0.284058 0.831667 O\n0.943974 0.771289 0.673512 O\n0.556026 0.771289 0.673512 O\n0.750000 0.235091 0.623888 O\n0.250000 0.110103 0.548791 O\n0.750000 0.889897 0.451209 O\n0.250000 0.764909 0.376112 O\n0.056026 0.228711 0.326488 O\n0.443974 0.228711 0.326488 O\n0.539535 0.715942 0.168333 O\n0.960465 0.715942 0.168333 O\n0.750000 0.286418 0.132678 O\n0.250000 0.356769 0.049096 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-O-P",
"density": 3.4154850692016074,
"density_atomic": 0.07979161764147695,
"volume": 300.783474623084,
"volume_molar": 7.547335093592082,
"formula_full": "Fe2 Cu2 P4 O16",
"formula_reduced": "FeCu(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -176.04074792999998,
"energy_per_atom": -7.335031163749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.53674793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0014175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.379000Z",
"spacegroup": 11
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-972536",
"created_at": "2022-09-04T14:47:11.289755Z",
"structure_string": "Sm2 Tl1 Ag1\n1.0\n0.000000 3.803640 3.803640\n3.803640 0.000000 3.803640\n3.803640 3.803640 0.000000\nSm Tl Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Tl",
"Ag"
],
"chemical_system": "Ag-Sm-Tl",
"density": 9.248284189227537,
"density_atomic": 0.036343920848037815,
"volume": 110.0596717873371,
"volume_molar": 16.56987088756862,
"formula_full": "Sm2 Tl1 Ag1",
"formula_reduced": "Sm2TlAg",
"formula_anonymous": "ABC2",
"energy": -15.96001791,
"energy_per_atom": -3.9900044775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.96001791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0530789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.040000Z",
"spacegroup": 225
},
{
"id": "mp-631574",
"created_at": "2022-09-04T14:47:11.307052Z",
"structure_string": "Ba2 Be1 Ga1\n1.0\n0.000000 3.924377 3.924377\n3.924377 0.000000 3.924377\n3.924377 3.924377 0.000000\nBa Be Ga\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Be\n0.750000 0.750000 0.750000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Be",
"Ga"
],
"chemical_system": "Ba-Be-Ga",
"density": 4.854675293466786,
"density_atomic": 0.033091604905386686,
"volume": 120.87657916370432,
"volume_molar": 18.198394357777765,
"formula_full": "Ba2 Be1 Ga1",
"formula_reduced": "Ba2BeGa",
"formula_anonymous": "ABC2",
"energy": -9.06513329,
"energy_per_atom": -2.2662833225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.06513329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.455000Z",
"spacegroup": 216
},
{
"id": "mp-642578",
"created_at": "2022-09-04T14:47:11.280735Z",
"structure_string": "K8 Mn8 S12 O48\n1.0\n10.903339 0.000000 0.000000\n0.000000 12.324674 0.000000\n0.000000 0.000000 12.330659\nK Mn S O\n8 8 12 48\ndirect\n0.864300 0.956616 0.826112 K\n0.635700 0.043384 0.326112 K\n0.079732 0.815291 0.291489 K\n0.579732 0.684709 0.708511 K\n0.364300 0.543384 0.173888 K\n0.420268 0.184709 0.791489 K\n0.135700 0.456616 0.673888 K\n0.920268 0.315291 0.208511 K\n0.780438 0.741553 0.039919 Mn\n0.719562 0.258447 0.539919 Mn\n0.950467 0.125562 0.407378 Mn\n0.280438 0.758447 0.960081 Mn\n0.549533 0.874438 0.907378 Mn\n0.450467 0.374438 0.592622 Mn\n0.049533 0.625562 0.092622 Mn\n0.219562 0.241553 0.460081 Mn\n0.109422 0.677725 0.853664 S\n0.390578 0.322275 0.353664 S\n0.462713 0.747120 0.381265 S\n0.037287 0.252880 0.881265 S\n0.692880 0.528734 0.120957 S\n0.890578 0.177725 0.646336 S\n0.807120 0.471266 0.620957 S\n0.537287 0.247120 0.118735 S\n0.307120 0.028734 0.379043 S\n0.192880 0.971266 0.879043 S\n0.962713 0.752880 0.618735 S\n0.609422 0.822275 0.146336 S\n0.311095 0.674752 0.639086 O\n0.292796 0.339349 0.566434 O\n0.529892 0.730209 0.191542 O\n0.934735 0.265398 0.955831 O\n0.970108 0.269791 0.691542 O\n0.797095 0.414064 0.512183 O\n0.246983 0.093122 0.293086 O\n0.834573 0.732446 0.392941 O\n0.044942 0.240848 0.427736 O\n0.382403 0.653491 0.366827 O\n0.334573 0.767554 0.607059 O\n0.770712 0.587260 0.615192 O\n0.729288 0.412740 0.115192 O\n0.882403 0.846509 0.633173 O\n0.029892 0.769791 0.808458 O\n0.707204 0.839349 0.933566 O\n0.449727 0.404742 0.723984 O\n0.544942 0.259152 0.572264 O\n0.117597 0.346509 0.866827 O\n0.702905 0.585936 0.012183 O\n0.665427 0.267554 0.892941 O\n0.165427 0.232446 0.107059 O\n0.207204 0.660651 0.066434 O\n0.050273 0.595258 0.223984 O\n0.995466 0.024471 0.484567 O\n0.792796 0.160651 0.433566 O\n0.949727 0.095258 0.276016 O\n0.753017 0.593122 0.206914 O\n0.253017 0.906878 0.793086 O\n0.470108 0.230209 0.308458 O\n0.688905 0.174752 0.860914 O\n0.297095 0.085936 0.487817 O\n0.504534 0.975529 0.984567 O\n0.270712 0.912740 0.384808 O\n0.229288 0.087260 0.884808 O\n0.617597 0.153491 0.133173 O\n0.746983 0.406878 0.706914 O\n0.811095 0.825248 0.360914 O\n0.495466 0.475529 0.515433 O\n0.565265 0.734602 0.455831 O\n0.202905 0.914064 0.987817 O\n0.455058 0.759152 0.927736 O\n0.004534 0.524471 0.015433 O\n0.065265 0.765398 0.544169 O\n0.550273 0.904742 0.776016 O\n0.434735 0.234602 0.044169 O\n0.188905 0.325248 0.139086 O\n0.955058 0.740848 0.072264 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Mn",
"S",
"O"
],
"chemical_system": "K-Mn-O-S",
"density": 1.9091163626097798,
"density_atomic": 0.045866156537515766,
"volume": 1656.995173289407,
"volume_molar": 13.129813384459737,
"formula_full": "K8 Mn8 S12 O48",
"formula_reduced": "K2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -433.78027121,
"energy_per_atom": -5.7076351475000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.70827121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2887596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.124000Z",
"spacegroup": 19
},
{
"id": "mp-867238",
"created_at": "2022-09-04T14:47:11.291624Z",
"structure_string": "Sm1 Pb3\n1.0\n4.994428 0.000000 0.000000\n0.000000 4.994428 0.000000\n0.000000 0.000000 4.994428\nSm Pb\n1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Pb"
],
"chemical_system": "Pb-Sm",
"density": 10.289318833258628,
"density_atomic": 0.03210722128598154,
"volume": 124.5825655347651,
"volume_molar": 18.756343647307002,
"formula_full": "Sm1 Pb3",
"formula_reduced": "SmPb3",
"formula_anonymous": "AB3",
"energy": -17.22564039,
"energy_per_atom": -4.3064100975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.22564039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.327000Z",
"spacegroup": 221
},
{
"id": "mp-765733",
"created_at": "2022-09-04T14:47:11.717049Z",
"structure_string": "Mn8 O14 F2\n1.0\n8.951770 0.109851 0.000000\n0.061444 5.494241 0.000000\n0.000000 0.000000 4.967757\nMn O F\n8 14 2\ndirect\n0.004209 0.165135 0.259626 Mn\n0.000676 0.848277 0.736222 Mn\n0.245791 0.334865 0.759626 Mn\n0.249324 0.651723 0.236222 Mn\n0.509980 0.867481 0.756236 Mn\n0.499120 0.143778 0.249648 Mn\n0.750880 0.356222 0.749648 Mn\n0.740020 0.632519 0.256236 Mn\n0.109974 0.108159 0.923663 O\n0.115647 0.889196 0.411268 O\n0.140026 0.391841 0.423663 O\n0.134353 0.610804 0.911268 O\n0.367885 0.385328 0.076155 O\n0.386520 0.110298 0.579731 O\n0.388238 0.893050 0.074109 O\n0.620345 0.112214 0.925881 O\n0.618974 0.889265 0.424574 O\n0.629655 0.387786 0.425881 O\n0.631026 0.610735 0.924574 O\n0.863480 0.389702 0.079731 O\n0.861762 0.606950 0.574109 O\n0.882115 0.114672 0.576155 O\n0.373698 0.623171 0.582885 F\n0.876302 0.876829 0.082885 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.768205173776547,
"density_atomic": 0.09824125047958304,
"volume": 244.29656465934127,
"volume_molar": 6.129951248179145,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.73147699,
"energy_per_atom": -7.9888115412500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.84547699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9984543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.411000Z",
"spacegroup": 4
},
{
"id": "mp-1225437",
"created_at": "2022-09-04T14:47:12.332247Z",
"structure_string": "Dy2 Cr1 Ge4\n1.0\n0.000000 0.000000 4.296247\n4.322594 0.000000 0.000000\n2.161297 7.693165 0.000000\nDy Cr Ge\n2 1 4\ndirect\n0.250000 0.598998 0.802003 Dy\n0.750000 0.396507 0.206985 Dy\n0.250000 0.793847 0.412306 Cr\n0.250000 0.948182 0.103636 Ge\n0.750000 0.061372 0.877256 Ge\n0.250000 0.240787 0.518426 Ge\n0.750000 0.746807 0.506387 Ge\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"Ge"
],
"chemical_system": "Cr-Dy-Ge",
"density": 7.758863847152615,
"density_atomic": 0.04899585093891393,
"volume": 142.86924026949384,
"volume_molar": 12.291123931102174,
"formula_full": "Dy2 Cr1 Ge4",
"formula_reduced": "Dy2CrGe4",
"formula_anonymous": "AB2C4",
"energy": -40.64028974,
"energy_per_atom": -5.805755677142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.64028974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.873000Z",
"spacegroup": 38
},
{
"id": "mp-706248",
"created_at": "2022-09-04T14:47:11.312539Z",
"structure_string": "Ca6 Pr6 Mn11 Cr1 O36\n1.0\n5.454631 0.000000 0.000000\n-0.000164 5.503156 0.000000\n-0.000168 -0.003453 23.118455\nCa Pr Mn Cr O\n6 6 11 1 36\ndirect\n0.509337 0.457915 0.083299 Ca\n0.509480 0.458094 0.416561 Ca\n0.508531 0.457389 0.750146 Ca\n0.008730 0.042018 0.249943 Ca\n0.009380 0.041658 0.916803 Ca\n0.009917 0.043247 0.583330 Ca\n0.991869 0.963794 0.083387 Pr\n0.991580 0.964106 0.416609 Pr\n0.990538 0.961990 0.749964 Pr\n0.491979 0.536965 0.583313 Pr\n0.491027 0.536315 0.249940 Pr\n0.491652 0.535959 0.916725 Pr\n0.500493 0.000776 0.999932 Mn\n0.499657 0.000980 0.166798 Mn\n0.499047 0.001176 0.333108 Mn\n0.500080 0.001294 0.500090 Mn\n0.499495 0.000811 0.666530 Mn\n0.499173 0.000681 0.833528 Mn\n0.999473 0.499075 0.166532 Mn\n0.000019 0.499611 0.499909 Mn\n0.000720 0.499213 0.000241 Mn\n0.999549 0.498370 0.833127 Mn\n0.998711 0.499033 0.333378 Mn\n0.999539 0.498921 0.666858 Cr\n0.578426 0.984327 0.249696 O\n0.578085 0.984288 0.917013 O\n0.579905 0.984025 0.583635 O\n0.217088 0.791128 0.652108 O\n0.216089 0.784188 0.986243 O\n0.215464 0.784262 0.319232 O\n0.215521 0.784465 0.180592 O\n0.215322 0.784514 0.513858 O\n0.215745 0.783950 0.847602 O\n0.716038 0.715777 0.013997 O\n0.715291 0.715638 0.152699 O\n0.715836 0.716146 0.485819 O\n0.715432 0.715767 0.347097 O\n0.707561 0.717169 0.681270 O\n0.715587 0.715036 0.819624 O\n0.081022 0.517051 0.751121 O\n0.078342 0.515974 0.083138 O\n0.078832 0.516747 0.417302 O\n0.924333 0.481846 0.582210 O\n0.927051 0.483337 0.250183 O\n0.927287 0.482833 0.916098 O\n0.281086 0.282074 0.320331 O\n0.281309 0.282227 0.512680 O\n0.289605 0.280364 0.652933 O\n0.281321 0.281813 0.179589 O\n0.281717 0.281758 0.987292 O\n0.281453 0.281748 0.846454 O\n0.781415 0.217821 0.153732 O\n0.781677 0.218111 0.013021 O\n0.781449 0.218055 0.346116 O\n0.781688 0.218255 0.486754 O\n0.781715 0.217778 0.820591 O\n0.780384 0.210578 0.680288 O\n0.427741 0.016914 0.416321 O\n0.427348 0.016992 0.083617 O\n0.425858 0.017651 0.749693 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ca",
"Pr",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Pr",
"density": 5.547090907421528,
"density_atomic": 0.08646000234906406,
"volume": 693.962507169068,
"volume_molar": 6.965233167224396,
"formula_full": "Ca6 Pr6 Mn11 Cr1 O36",
"formula_reduced": "Ca6Pr6Mn11CrO36",
"formula_anonymous": "AB6C6D11E36",
"energy": -494.50950262,
"energy_per_atom": -8.241825043666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.43050262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.0000993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.753000Z",
"spacegroup": 1
},
{
"id": "mp-1185109",
"created_at": "2022-09-04T14:47:11.322653Z",
"structure_string": "La3 Ta1\n1.0\n-2.451758 2.451758 4.900312\n2.451758 -2.451758 4.900312\n2.451758 2.451758 -4.900312\nLa Ta\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Ta\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Ta"
],
"chemical_system": "La-Ta",
"density": 8.423013168432336,
"density_atomic": 0.03394853719044345,
"volume": 117.82540076943299,
"volume_molar": 17.73902871342344,
"formula_full": "La3 Ta1",
"formula_reduced": "La3Ta",
"formula_anonymous": "AB3",
"energy": -24.9525442,
"energy_per_atom": -6.23813605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.9525442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0170068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.853000Z",
"spacegroup": 139
},
{
"id": "mp-1219285",
"created_at": "2022-09-04T14:47:11.325488Z",
"structure_string": "Si1 Ni3\n1.0\n7.698259 -1.292804 0.000000\n7.698259 1.292804 0.000000\n7.481153 0.000000 2.228653\nSi Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.254733 0.254733 0.254733 Ni\n0.500000 0.500000 0.500000 Ni\n0.745267 0.745267 0.745267 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"Ni"
],
"chemical_system": "Ni-Si",
"density": 7.64247847064012,
"density_atomic": 0.09017005524702587,
"volume": 44.3606249218965,
"volume_molar": 6.6786481870306185,
"formula_full": "Si1 Ni3",
"formula_reduced": "SiNi3",
"formula_anonymous": "AB3",
"energy": -23.36441975,
"energy_per_atom": -5.8411049375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.43541975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.549000Z",
"spacegroup": 166
},
{
"id": "mp-1025437",
"created_at": "2022-09-04T14:47:11.334322Z",
"structure_string": "Ce1 Bi2 Se1 O4\n1.0\n3.900253 0.000000 0.000000\n0.000000 3.900253 0.000000\n0.000000 0.000000 8.957711\nCe Bi Se O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.294596 Bi\n0.500000 0.500000 0.705404 Bi\n0.000000 0.000000 0.500000 Se\n0.000000 0.500000 0.152655 O\n0.000000 0.500000 0.847345 O\n0.500000 0.000000 0.152655 O\n0.500000 0.000000 0.847345 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ce",
"Bi",
"Se",
"O"
],
"chemical_system": "Bi-Ce-O-Se",
"density": 8.54290980117743,
"density_atomic": 0.058709364722133964,
"volume": 136.26446203026154,
"volume_molar": 10.25754713664888,
"formula_full": "Ce1 Bi2 Se1 O4",
"formula_reduced": "CeBi2SeO4",
"formula_anonymous": "ABC2D4",
"energy": -55.3900376,
"energy_per_atom": -6.9237547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.1700376,
"band_gap": 0.4241999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.105000Z",
"spacegroup": 123
}
]
}