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=formation_energy&page=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=56",
"results": [
{
"id": "mp-1187180",
"created_at": "2022-09-04T14:40:40.314783Z",
"structure_string": "Pa3 H1\n1.0\n4.285466 0.000000 0.000000\n0.000000 4.285466 0.000000\n0.000000 0.000000 4.285466\nPa H\n3 1\ndirect\n0.000000 0.500000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.500000 0.000000 0.500000 Pa\n0.000000 0.000000 0.000000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pa",
"H"
],
"chemical_system": "H-Pa",
"density": 14.64491072331565,
"density_atomic": 0.0508236474530182,
"volume": 78.7035209091916,
"volume_molar": 11.849092030568874,
"formula_full": "Pa3 H1",
"formula_reduced": "Pa3H",
"formula_anonymous": "AB3",
"energy": -30.00452432,
"energy_per_atom": -7.50113108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.82552432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.909000Z",
"spacegroup": 221
},
{
"id": "mp-1215380",
"created_at": "2022-09-04T14:40:40.145465Z",
"structure_string": "Zr6 Al7 Cu16 H3\n1.0\n-4.231955 4.247652 6.035061\n4.231955 -4.247652 6.035061\n4.231955 4.247652 -6.035061\nZr Al Cu H\n6 7 16 3\ndirect\n0.797257 0.203578 0.999368 Zr\n0.797257 0.797889 0.593679 Zr\n0.787822 0.787822 0.000000 Zr\n0.204210 0.797889 0.000632 Zr\n0.204210 0.203578 0.406321 Zr\n0.206805 0.206805 0.000000 Zr\n0.498309 0.496789 0.497030 Al\n0.498309 0.001280 0.001520 Al\n0.500301 0.000301 0.500000 Al\n0.999759 0.001280 0.502970 Al\n0.999759 0.496789 0.998480 Al\n0.998621 0.498621 0.500000 Al\n0.500146 0.500146 0.000000 Al\n0.470288 0.822400 0.647888 Cu\n0.174513 0.822400 0.352112 Cu\n0.168706 0.827497 0.658791 Cu\n0.168706 0.509914 0.341209 Cu\n0.514020 0.170547 0.343473 Cu\n0.827074 0.170547 0.656527 Cu\n0.829272 0.169020 0.339748 Cu\n0.829272 0.489525 0.660252 Cu\n0.858718 0.619318 0.239400 Cu\n0.379918 0.619318 0.760600 Cu\n0.380956 0.619985 0.239029 Cu\n0.380956 0.141928 0.760971 Cu\n0.142057 0.380728 0.761329 Cu\n0.619399 0.380728 0.238671 Cu\n0.618626 0.378985 0.760359 Cu\n0.618626 0.858266 0.239641 Cu\n0.030212 0.030212 0.000000 H\n0.727704 0.907858 0.819847 H\n0.088011 0.907858 0.180153 H\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zr",
"Al",
"Cu",
"H"
],
"chemical_system": "Al-Cu-H-Zr",
"density": 6.71948052118818,
"density_atomic": 0.07374258424465886,
"volume": 433.94193908138965,
"volume_molar": 8.166435746298355,
"formula_full": "Zr6 Al7 Cu16 H3",
"formula_reduced": "Zr6Al7Cu16H3",
"formula_anonymous": "A3B6C7D16",
"energy": -165.19109323,
"energy_per_atom": -5.1622216634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.65409323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.01019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.237000Z",
"spacegroup": 44
},
{
"id": "mp-572800",
"created_at": "2022-09-04T14:40:40.153556Z",
"structure_string": "Cs4 Mn2 V4 Br4 O12\n1.0\n0.000000 5.493055 -1.741814\n0.000003 5.465462 7.703137\n12.064273 0.000001 0.000004\nCs Mn V Br O\n4 2 4 4 12\ndirect\n0.366596 0.266810 0.027835 Cs\n0.366594 0.266815 0.527841 Cs\n0.633404 0.733190 0.027835 Cs\n0.633406 0.733185 0.527841 Cs\n0.000002 0.000000 0.772086 Mn\n0.999999 0.000001 0.272046 Mn\n0.199686 0.600622 0.274158 V\n0.800314 0.399377 0.274158 V\n0.199680 0.600634 0.774163 V\n0.800321 0.399365 0.774164 V\n0.500000 0.000000 0.263656 Br\n0.500000 0.000000 0.763661 Br\n0.000000 0.000000 0.487554 Br\n0.000000 0.000000 0.987534 Br\n0.000000 0.500000 0.219913 O\n0.999998 0.499999 0.719920 O\n0.500000 0.500000 0.219913 O\n0.500003 0.499999 0.719920 O\n0.110292 0.779417 0.227073 O\n0.110313 0.779375 0.727085 O\n0.889708 0.220582 0.227073 O\n0.889685 0.220627 0.727085 O\n0.202031 0.595936 0.411136 O\n0.202033 0.595933 0.911097 O\n0.797969 0.404064 0.411136 O\n0.797967 0.404067 0.911093 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"V",
"Br",
"O"
],
"chemical_system": "Br-Cs-Mn-O-V",
"density": 3.6030965077148984,
"density_atomic": 0.04157775553058434,
"volume": 625.3343805649769,
"volume_molar": 14.484044853191149,
"formula_full": "Cs4 Mn2 V4 Br4 O12",
"formula_reduced": "Cs2MnV2(BrO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -182.23706781,
"energy_per_atom": -7.009117992692309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.72106781,
"band_gap": 1.8578,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.320000Z",
"spacegroup": 35
},
{
"id": "mp-852444",
"created_at": "2022-09-04T14:40:40.171366Z",
"structure_string": "Bi24 Br10 O31\n1.0\n10.577804 0.000000 0.000000\n-0.076103 15.502732 0.000000\n-0.039326 -1.066254 7.990956\nBi Br O\n24 10 31\ndirect\n0.695923 0.678491 0.082691 Bi\n0.691419 0.146931 0.058567 Bi\n0.095007 0.463556 0.067540 Bi\n0.087934 0.983691 0.074272 Bi\n0.931343 0.724826 0.250265 Bi\n0.930128 0.224437 0.207184 Bi\n0.352202 0.610233 0.251477 Bi\n0.352773 0.111672 0.254275 Bi\n0.171789 0.801367 0.386844 Bi\n0.172738 0.299725 0.390083 Bi\n0.591640 0.150530 0.435307 Bi\n0.593919 0.652192 0.448968 Bi\n0.407682 0.856950 0.549367 Bi\n0.408798 0.356881 0.549968 Bi\n0.824521 0.710016 0.611610 Bi\n0.830390 0.213365 0.602148 Bi\n0.652487 0.945731 0.747760 Bi\n0.654123 0.414457 0.750978 Bi\n0.064610 0.764930 0.791091 Bi\n0.066603 0.276884 0.752278 Bi\n0.898349 0.999158 0.898254 Bi\n0.885244 0.517164 0.943025 Bi\n0.312085 0.812656 0.910859 Bi\n0.305987 0.319713 0.910721 Bi\n0.530501 0.881230 0.206135 Br\n0.531018 0.380361 0.199178 Br\n0.756179 0.438866 0.357153 Br\n0.757897 0.939868 0.343236 Br\n0.002633 0.003025 0.499645 Br\n0.998336 0.506112 0.509152 Br\n0.245313 0.068906 0.651992 Br\n0.245841 0.570249 0.657347 Br\n0.467207 0.598645 0.836735 Br\n0.454698 0.099993 0.844729 Br\n0.007474 0.766710 0.977184 O\n0.001202 0.233400 0.028985 O\n0.833732 0.689018 0.089265 O\n0.826199 0.231257 0.052845 O\n0.952246 0.964379 0.154205 O\n0.960222 0.503386 0.140941 O\n0.319474 0.806541 0.106466 O\n0.310619 0.318220 0.106643 O\n0.081433 0.778348 0.230407 O\n0.085726 0.277859 0.235193 O\n0.213922 0.560033 0.305657 O\n0.213452 0.057863 0.302794 O\n0.329184 0.836093 0.372777 O\n0.328808 0.333182 0.374311 O\n0.443297 0.615172 0.464471 O\n0.441384 0.114249 0.458577 O\n0.553451 0.389067 0.528074 O\n0.553333 0.894898 0.533994 O\n0.676877 0.680329 0.629584 O\n0.675340 0.163861 0.611909 O\n0.791817 0.961519 0.706103 O\n0.790904 0.445609 0.688824 O\n0.917533 0.222588 0.765668 O\n0.902745 0.739906 0.782877 O\n0.717519 0.538876 0.919511 O\n0.680647 0.187798 0.861296 O\n0.039763 0.031512 0.842053 O\n0.037338 0.494089 0.861440 O\n0.179230 0.832382 0.925400 O\n0.169741 0.306298 0.915712 O\n0.706438 0.905832 0.974498 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O",
"density": 7.996756723462261,
"density_atomic": 0.04960333338360698,
"volume": 1310.3958054053146,
"volume_molar": 12.140596909945188,
"formula_full": "Bi24 Br10 O31",
"formula_reduced": "Bi24Br10O31",
"formula_anonymous": "A10B24C31",
"energy": -138.92085683,
"energy_per_atom": -2.137243951230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.62385683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9984469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.626000Z",
"spacegroup": 1
},
{
"id": "mp-1211040",
"created_at": "2022-09-04T14:40:40.196443Z",
"structure_string": "Lu6 Ni22 Ge8\n1.0\n-4.119248 -7.134747 0.000000\n-4.119248 7.134747 0.000000\n0.000000 0.000000 -8.487006\nLu Ni Ge\n6 22 8\ndirect\n0.804555 0.195445 0.750000 Lu\n0.195445 0.804555 0.250000 Lu\n0.390891 0.195445 0.750000 Lu\n0.609109 0.804555 0.250000 Lu\n0.804555 0.609109 0.750000 Lu\n0.195445 0.390891 0.250000 Lu\n0.841693 0.158307 0.408702 Ni\n0.158307 0.841693 0.591298 Ni\n0.316613 0.158307 0.408702 Ni\n0.158307 0.841693 0.908702 Ni\n0.683387 0.841693 0.591298 Ni\n0.841693 0.158307 0.091298 Ni\n0.841693 0.683387 0.408702 Ni\n0.683387 0.841693 0.908702 Ni\n0.158307 0.316613 0.591298 Ni\n0.316613 0.158307 0.091298 Ni\n0.158307 0.316613 0.908702 Ni\n0.841693 0.683387 0.091298 Ni\n0.435229 0.564771 0.750000 Ni\n0.564771 0.435229 0.250000 Ni\n0.129543 0.564771 0.750000 Ni\n0.870457 0.435229 0.250000 Ni\n0.435229 0.870457 0.750000 Ni\n0.564771 0.129543 0.250000 Ni\n0.666667 0.333333 0.997257 Ni\n0.333333 0.666667 0.002743 Ni\n0.333333 0.666667 0.497257 Ni\n0.666667 0.333333 0.502743 Ni\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.750000 Ge\n0.000000 0.000000 0.250000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Ge"
],
"chemical_system": "Ge-Lu-Ni",
"density": 9.726902530375694,
"density_atomic": 0.07216414639287937,
"volume": 498.862687351793,
"volume_molar": 8.345059230956581,
"formula_full": "Lu6 Ni22 Ge8",
"formula_reduced": "Lu3Ni11Ge4",
"formula_anonymous": "A3B4C11",
"energy": -208.20116012,
"energy_per_atom": -5.783365558888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.20116012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6131706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.241000Z",
"spacegroup": 194
},
{
"id": "mp-1113236",
"created_at": "2022-09-04T14:40:40.203774Z",
"structure_string": "Cs2 Pr1 Ag1 Cl6\n1.0\n0.000000 5.536306 5.536306\n5.536306 0.000000 5.536306\n5.536306 5.536306 0.000000\nCs Pr Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.748987 0.251013 0.251013 Cl\n0.251013 0.251013 0.748987 Cl\n0.251013 0.748987 0.748987 Cl\n0.251013 0.748987 0.251013 Cl\n0.748987 0.251013 0.748987 Cl\n0.748987 0.748987 0.251013 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Pr",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Cs-Pr",
"density": 3.5585680020081734,
"density_atomic": 0.029465223907259162,
"volume": 339.38313285772665,
"volume_molar": 20.43812997639011,
"formula_full": "Cs2 Pr1 Ag1 Cl6",
"formula_reduced": "Cs2PrAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.42169515,
"energy_per_atom": -4.242169515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.73769515,
"band_gap": 3.826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.374000Z",
"spacegroup": 225
},
{
"id": "mp-676073",
"created_at": "2022-09-04T14:40:40.205985Z",
"structure_string": "Cr2 Co1 Se4\n1.0\n4.621620 0.718149 -2.033448\n-0.031434 4.996214 -4.070036\n-0.233225 -0.906043 6.833560\nCr Co Se\n2 1 4\ndirect\n0.640517 0.612442 0.376712 Cr\n0.359483 0.387558 0.623288 Cr\n0.000000 0.000000 0.000000 Co\n0.514192 0.130934 0.823580 Se\n0.868810 0.502522 0.699112 Se\n0.131190 0.497478 0.300888 Se\n0.485808 0.869066 0.176420 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cr",
"Co",
"Se"
],
"chemical_system": "Co-Cr-Se",
"density": 5.7130425712905355,
"density_atomic": 0.050302972671722526,
"volume": 139.15678593553582,
"volume_molar": 11.971739323042643,
"formula_full": "Cr2 Co1 Se4",
"formula_reduced": "Cr2CoSe4",
"formula_anonymous": "AB2C4",
"energy": -43.78805747,
"energy_per_atom": -6.255436781428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.90005747,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0264728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.889000Z",
"spacegroup": 2
},
{
"id": "mp-1216203",
"created_at": "2022-09-04T14:40:40.209904Z",
"structure_string": "Y2 Fe17 C1 N1\n1.0\n4.333488 2.503747 4.154344\n-4.283669 2.443991 4.138568\n-0.027056 -4.957856 4.152443\nY Fe C N\n2 17 1 1\ndirect\n0.659974 0.661467 0.652228 Y\n0.340026 0.338533 0.347772 Y\n0.340881 0.345829 0.853451 Fe\n0.341382 0.851120 0.344209 Fe\n0.852878 0.344709 0.342966 Fe\n0.659119 0.654171 0.146549 Fe\n0.658618 0.148880 0.655791 Fe\n0.147122 0.655291 0.657034 Fe\n0.904498 0.903972 0.904721 Fe\n0.095502 0.096028 0.095279 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.285190 0.712988 0.002258 Fe\n0.716776 0.000761 0.282710 Fe\n0.998056 0.291641 0.710577 Fe\n0.283224 0.999239 0.717290 Fe\n0.001944 0.708359 0.289423 Fe\n0.714810 0.287012 0.997742 Fe\n0.500000 0.500000 0.000000 C\n0.500000 0.000000 0.500000 N\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Y",
"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-N-Y",
"density": 7.208329740796834,
"density_atomic": 0.07905010123881659,
"volume": 265.6543087346257,
"volume_molar": 7.618131622382922,
"formula_full": "Y2 Fe17 C1 N1",
"formula_reduced": "Y2Fe17CN",
"formula_anonymous": "ABC2D17",
"energy": -177.18631822999996,
"energy_per_atom": -8.437443725238094,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.82531823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.1598513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.873000Z",
"spacegroup": 2
},
{
"id": "mp-1227818",
"created_at": "2022-09-04T14:40:40.157939Z",
"structure_string": "Ba1 Sr11 Al4 O16 F4\n1.0\n6.878531 0.000000 0.000000\n0.000000 6.878531 0.000000\n0.000000 0.000000 11.292613\nBa Sr Al O F\n1 11 4 16 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.669525 0.168009 0.749225 Sr\n0.168009 0.669525 0.250775 Sr\n0.831991 0.330475 0.250775 Sr\n0.330475 0.831991 0.749225 Sr\n0.831991 0.669525 0.749225 Sr\n0.330475 0.168009 0.250775 Sr\n0.669525 0.831991 0.250775 Sr\n0.168009 0.330475 0.749225 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.644317 0.137347 0.102915 O\n0.141609 0.642116 0.601695 O\n0.355683 0.862653 0.102915 O\n0.858391 0.357884 0.601695 O\n0.862653 0.644317 0.102915 O\n0.357884 0.141609 0.601695 O\n0.137347 0.355683 0.102915 O\n0.642116 0.858391 0.601695 O\n0.862653 0.355683 0.897085 O\n0.357884 0.858391 0.398305 O\n0.137347 0.644317 0.897085 O\n0.642116 0.141609 0.398305 O\n0.644317 0.862653 0.897085 O\n0.141609 0.357884 0.398305 O\n0.355683 0.137347 0.897085 O\n0.858391 0.642116 0.398305 O\n0.500000 0.500000 0.254387 F\n0.000000 0.000000 0.749407 F\n0.000000 0.000000 0.250593 F\n0.500000 0.500000 0.745613 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Al",
"O",
"F"
],
"chemical_system": "Al-Ba-F-O-Sr",
"density": 4.789409863796864,
"density_atomic": 0.06737777386296576,
"volume": 534.3008226008997,
"volume_molar": 8.937874338573353,
"formula_full": "Ba1 Sr11 Al4 O16 F4",
"formula_reduced": "BaSr11Al4(O4F)4",
"formula_anonymous": "AB4C4D11E16",
"energy": -245.45327525,
"energy_per_atom": -6.818146534722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.61327525,
"band_gap": 4.0628,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.829000Z",
"spacegroup": 89
},
{
"id": "mp-1209526",
"created_at": "2022-09-04T14:40:40.800933Z",
"structure_string": "Pr3 B3 Pt6\n1.0\n2.761018 -4.782223 0.000000\n2.761018 4.782223 0.000000\n0.000000 0.000000 7.993954\nPr B Pt\n3 3 6\ndirect\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.166667 Pr\n0.500000 0.500000 0.833333 Pr\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.666667 B\n0.500000 0.500000 0.333333 B\n0.152863 0.305725 0.500000 Pt\n0.694275 0.847137 0.166667 Pt\n0.847137 0.694275 0.500000 Pt\n0.305725 0.152863 0.166667 Pt\n0.152863 0.847137 0.833333 Pt\n0.847137 0.152863 0.833333 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"B",
"Pt"
],
"chemical_system": "B-Pr-Pt",
"density": 12.78757228420678,
"density_atomic": 0.05684477393992302,
"volume": 211.1012001328798,
"volume_molar": 10.594009515042774,
"formula_full": "Pr3 B3 Pt6",
"formula_reduced": "PrBPt2",
"formula_anonymous": "ABC2",
"energy": -81.65969974,
"energy_per_atom": -6.804974978333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.65969974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.099000Z",
"spacegroup": 180
},
{
"id": "mp-765841",
"created_at": "2022-09-04T14:40:40.800522Z",
"structure_string": "Li4 V8 O12 F4\n1.0\n4.950491 0.000000 0.000000\n0.000000 5.928562 0.000000\n0.000000 0.000000 10.227483\nLi V O F\n4 8 12 4\ndirect\n0.957506 0.254042 0.590440 Li\n0.457506 0.754042 0.909560 Li\n0.542494 0.254042 0.090440 Li\n0.042494 0.754042 0.409560 Li\n0.515633 0.510092 0.514766 V\n0.484367 0.010092 0.485234 V\n0.012546 0.737854 0.727324 V\n0.512546 0.237854 0.772676 V\n0.984367 0.510092 0.014766 V\n0.015633 0.010092 0.985234 V\n0.487454 0.737854 0.227324 V\n0.987454 0.237854 0.272676 V\n0.253432 0.752242 0.573537 O\n0.326871 0.250835 0.596090 O\n0.754368 0.495156 0.672986 O\n0.254368 0.995156 0.827014 O\n0.826871 0.750835 0.903910 O\n0.753432 0.252242 0.926463 O\n0.246568 0.752242 0.073537 O\n0.173129 0.250835 0.096090 O\n0.745632 0.495156 0.172986 O\n0.245632 0.995156 0.327014 O\n0.673129 0.750835 0.403910 O\n0.746568 0.252242 0.426463 O\n0.757441 0.999503 0.661537 F\n0.257441 0.499503 0.838463 F\n0.742559 0.999503 0.161537 F\n0.242559 0.499503 0.338463 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.8905629518243203,
"density_atomic": 0.09328066289865126,
"volume": 300.16939341888883,
"volume_molar": 6.455936925044165,
"formula_full": "Li4 V8 O12 F4",
"formula_reduced": "LiV2O3F",
"formula_anonymous": "ABC2D3",
"energy": -220.39454951,
"energy_per_atom": -7.871233911071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.70254951,
"band_gap": 0.6742000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.187000Z",
"spacegroup": 33
},
{
"id": "mp-561352",
"created_at": "2022-09-04T14:40:35.877360Z",
"structure_string": "Ba2 Na4 Ti4 Si8 O28\n1.0\n-4.108444 5.268529 7.030110\n4.108444 -5.268529 7.030110\n4.108444 5.268529 -7.030110\nBa Na Ti Si O\n2 4 4 8 28\ndirect\n0.001389 0.728313 0.226924 Ba\n0.998611 0.225534 0.726924 Ba\n0.000000 0.978350 0.978350 Na\n0.593231 0.812151 0.718921 Na\n0.406769 0.125690 0.218921 Na\n0.500000 0.978350 0.478350 Na\n0.217682 0.171803 0.454122 Ti\n0.782318 0.236440 0.954122 Ti\n0.780861 0.737038 0.456177 Ti\n0.219139 0.675316 0.956177 Ti\n0.616118 0.432362 0.758322 Si\n0.826198 0.537422 0.653209 Si\n0.173802 0.827011 0.711224 Si\n0.174039 0.432362 0.316244 Si\n0.615788 0.827011 0.153209 Si\n0.383882 0.142204 0.816244 Si\n0.384212 0.537422 0.211224 Si\n0.825961 0.142204 0.258322 Si\n0.183169 0.266298 0.317417 O\n0.216413 0.463379 0.746966 O\n0.448882 0.266298 0.583129 O\n0.551118 0.134248 0.817417 O\n0.184870 0.831028 0.884886 O\n0.815130 0.700017 0.646159 O\n0.661750 0.487012 0.647863 O\n0.796617 0.041134 0.744518 O\n0.821271 0.341992 0.448766 O\n0.019330 0.878947 0.621652 O\n0.606774 0.627495 0.948766 O\n0.980670 0.602322 0.859617 O\n0.242705 0.602322 0.121652 O\n0.446142 0.831028 0.146159 O\n0.240438 0.092327 0.612561 O\n0.979767 0.092327 0.351889 O\n0.660851 0.986113 0.147863 O\n0.178729 0.627495 0.520721 O\n0.393226 0.341992 0.020721 O\n0.020233 0.372122 0.112561 O\n0.816831 0.134248 0.083129 O\n0.783587 0.530554 0.246966 O\n0.759562 0.372122 0.851889 O\n0.757295 0.878947 0.359617 O\n0.553858 0.700017 0.384886 O\n0.338250 0.986113 0.825262 O\n0.339149 0.487012 0.325262 O\n0.203383 0.947901 0.244518 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Si-Ti",
"density": 3.3576040149768267,
"density_atomic": 0.07557340208075664,
"volume": 608.6797568123911,
"volume_molar": 7.968598202797366,
"formula_full": "Ba2 Na4 Ti4 Si8 O28",
"formula_reduced": "BaNa2Ti2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -370.80401366,
"energy_per_atom": -8.060956818695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.56801366,
"band_gap": 3.1602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.705000Z",
"spacegroup": 46
}
]
}