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=-created_at&page=11484",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11482",
"results": [
{
"id": "mp-1205413",
"created_at": "2022-09-04T14:39:30.397369Z",
"structure_string": "Rb2 Ta2 Cu4 Te8\n1.0\n-6.104094 0.000000 0.000000\n0.000000 0.000000 -8.439550\n3.052046 -10.460515 0.000000\nRb Ta Cu Te\n2 2 4 8\ndirect\n0.821039 0.750000 0.127003 Rb\n0.194036 0.250000 0.872997 Rb\n0.354775 0.750000 0.708817 Ta\n0.145958 0.250000 0.291183 Ta\n0.261386 0.500000 0.500000 Cu\n0.261386 0.000000 0.500000 Cu\n0.854872 0.750000 0.710140 Cu\n0.644731 0.250000 0.289860 Cu\n0.997769 0.750000 0.501268 Te\n0.996501 0.250000 0.498732 Te\n0.210901 0.750000 0.916104 Te\n0.794797 0.250000 0.083896 Te\n0.605069 0.493144 0.711214 Te\n0.393855 0.506856 0.288786 Te\n0.605069 0.006856 0.711214 Te\n0.393855 0.993144 0.288786 Te\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Cu",
"Te"
],
"chemical_system": "Cu-Rb-Ta-Te",
"density": 5.570697801021655,
"density_atomic": 0.02969110854397714,
"volume": 538.8818668154986,
"volume_molar": 20.28264034359066,
"formula_full": "Rb2 Ta2 Cu4 Te8",
"formula_reduced": "RbTa(CuTe2)2",
"formula_anonymous": "ABC2D4",
"energy": -77.83946406000001,
"energy_per_atom": -4.864966503750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.46346406,
"band_gap": 1.3279999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.426000Z",
"spacegroup": 40
},
{
"id": "mp-771054",
"created_at": "2022-09-04T14:39:30.397252Z",
"structure_string": "V12 P8 O32\n1.0\n8.789935 0.062551 -0.046296\n-3.785068 8.549372 -0.006140\n-0.331148 -4.913523 8.367532\nV P O\n12 8 32\ndirect\n0.001529 0.268269 0.534625 V\n0.069839 0.339797 0.892298 V\n0.114519 0.188771 0.162243 V\n0.403122 0.800722 0.323616 V\n0.518856 0.892899 0.825682 V\n0.398337 0.475903 0.737581 V\n0.601663 0.524097 0.262419 V\n0.481144 0.107101 0.174318 V\n0.596878 0.199278 0.676384 V\n0.885481 0.811229 0.837757 V\n0.930161 0.660203 0.107702 V\n0.998471 0.731731 0.465375 V\n0.175651 0.684897 0.931902 P\n0.274777 0.563122 0.449914 P\n0.236260 0.063921 0.397852 P\n0.316583 0.170890 0.903761 P\n0.683417 0.829110 0.096239 P\n0.763740 0.936078 0.602148 P\n0.725223 0.436878 0.550086 P\n0.824349 0.315103 0.068098 P\n0.072176 0.883057 0.346232 O\n0.005250 0.694551 0.915967 O\n0.226535 0.709022 0.457658 O\n0.190162 0.656735 0.079938 O\n0.161323 0.506600 0.784155 O\n0.326051 0.853467 0.950730 O\n0.110171 0.380825 0.393850 O\n0.131658 0.044240 0.897971 O\n0.386401 0.625345 0.612503 O\n0.221507 0.222248 0.535135 O\n0.369025 0.534219 0.313520 O\n0.308554 0.320219 0.875505 O\n0.600495 0.943720 0.547422 O\n0.595693 0.925023 0.214272 O\n0.249057 0.084767 0.248481 O\n0.579113 0.740486 0.919044 O\n0.420887 0.259514 0.080956 O\n0.750943 0.915233 0.751519 O\n0.404307 0.074977 0.785728 O\n0.399505 0.056280 0.452578 O\n0.691446 0.679781 0.124495 O\n0.630975 0.465781 0.686480 O\n0.778493 0.777752 0.464865 O\n0.613599 0.374655 0.387497 O\n0.868342 0.955760 0.102029 O\n0.889829 0.619175 0.606150 O\n0.673949 0.146533 0.049270 O\n0.838677 0.493400 0.215845 O\n0.809838 0.343265 0.920062 O\n0.773465 0.290978 0.542341 O\n0.994750 0.305449 0.084033 O\n0.927824 0.116943 0.653768 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.6165243481439635,
"density_atomic": 0.0826012008144093,
"volume": 629.5307996409769,
"volume_molar": 7.2906213234486925,
"formula_full": "V12 P8 O32",
"formula_reduced": "V3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -441.64762434,
"energy_per_atom": -8.493223545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.26362434,
"band_gap": 1.8621,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0007167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.385000Z",
"spacegroup": 2
},
{
"id": "mp-975537",
"created_at": "2022-09-04T14:39:30.397159Z",
"structure_string": "Nd1 In1 Rh2\n1.0\n0.000000 3.394668 3.394668\n3.394668 0.000000 3.394668\n3.394668 3.394668 0.000000\nNd In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"In",
"Rh"
],
"chemical_system": "In-Nd-Rh",
"density": 9.866420861569996,
"density_atomic": 0.051125559775772836,
"volume": 78.23875215338968,
"volume_molar": 11.779119458861643,
"formula_full": "Nd1 In1 Rh2",
"formula_reduced": "NdInRh2",
"formula_anonymous": "ABC2",
"energy": -24.64924278,
"energy_per_atom": -6.162310695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.64924278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.276000Z",
"spacegroup": 225
},
{
"id": "mp-1041206",
"created_at": "2022-09-04T14:39:30.393926Z",
"structure_string": "Mg6 Mo12 O24\n1.0\n6.339811 0.000000 0.000000\n3.134471 5.573277 0.000000\n0.249220 0.369644 15.362700\nMg Mo O\n6 12 24\ndirect\n0.827445 0.840520 0.954414 Mg\n0.500503 0.494638 0.621882 Mg\n0.165572 0.165651 0.664037 Mg\n0.171622 0.163639 0.292246 Mg\n0.496534 0.503818 0.995030 Mg\n0.504243 0.495403 0.378031 Mg\n0.324585 0.342314 0.834388 Mo\n0.820618 0.342446 0.832515 Mo\n0.005391 0.993940 0.502986 Mo\n0.325384 0.838444 0.832947 Mo\n0.501419 0.993933 0.502945 Mo\n0.837789 0.830451 0.334604 Mo\n0.831099 0.829753 0.714042 Mo\n0.671583 0.667830 0.165898 Mo\n0.006806 0.487244 0.501398 Mo\n0.172931 0.667574 0.166304 Mo\n0.671587 0.168851 0.166114 Mo\n0.164404 0.168403 0.046622 Mo\n0.650859 0.664238 0.911690 O\n0.489585 0.513074 0.756683 O\n0.180500 0.658411 0.915501 O\n0.643042 0.196573 0.916250 O\n0.330313 0.313496 0.580218 O\n0.017309 0.464829 0.745029 O\n0.173025 0.162101 0.424495 O\n0.468681 0.033274 0.755147 O\n0.150908 0.164891 0.906418 O\n0.855415 0.311097 0.581931 O\n0.321326 0.851309 0.586038 O\n0.992610 0.028272 0.755660 O\n0.999203 0.988608 0.244830 O\n0.684383 0.139301 0.418168 O\n0.151156 0.676424 0.419249 O\n0.837935 0.839980 0.089268 O\n0.842737 0.808886 0.576431 O\n0.523567 0.985197 0.245988 O\n0.993307 0.517870 0.247472 O\n0.677211 0.673060 0.420841 O\n0.356273 0.810138 0.082459 O\n0.805655 0.358719 0.081556 O\n0.505425 0.494691 0.242571 O\n0.350060 0.350708 0.089705 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.142650608760148,
"density_atomic": 0.07737395576780662,
"volume": 542.8183111903807,
"volume_molar": 7.783162564509418,
"formula_full": "Mg6 Mo12 O24",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -346.09817177,
"energy_per_atom": -8.240432661190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.18617177,
"band_gap": 1.2347,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.9998382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.327000Z",
"spacegroup": 1
},
{
"id": "mp-7691",
"created_at": "2022-09-04T14:39:30.385916Z",
"structure_string": "Y4 B16 Mo4\n1.0\n3.628214 0.000000 0.000000\n0.000000 6.038849 0.000000\n0.000000 0.000000 11.669166\nY B Mo\n4 16 4\ndirect\n0.000000 0.126919 0.149846 Y\n0.000000 0.873081 0.850154 Y\n0.000000 0.626919 0.350154 Y\n0.000000 0.373081 0.649846 Y\n0.500000 0.023713 0.693456 B\n0.500000 0.976287 0.306544 B\n0.500000 0.523713 0.806544 B\n0.500000 0.476287 0.193456 B\n0.500000 0.113873 0.547434 B\n0.500000 0.886127 0.452566 B\n0.500000 0.613873 0.952566 B\n0.500000 0.386127 0.047434 B\n0.500000 0.286764 0.313875 B\n0.500000 0.713236 0.686125 B\n0.500000 0.786764 0.186125 B\n0.500000 0.213236 0.813875 B\n0.500000 0.366540 0.468121 B\n0.500000 0.633460 0.531879 B\n0.500000 0.866540 0.031879 B\n0.500000 0.133460 0.968121 B\n0.000000 0.129616 0.416378 Mo\n0.000000 0.870384 0.583622 Mo\n0.000000 0.629616 0.083622 Mo\n0.000000 0.370384 0.916378 Mo\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"B",
"Mo"
],
"chemical_system": "B-Mo-Y",
"density": 5.925543154457633,
"density_atomic": 0.09386946846060025,
"volume": 255.67418665072657,
"volume_molar": 6.415441419621619,
"formula_full": "Y4 B16 Mo4",
"formula_reduced": "YB4Mo",
"formula_anonymous": "ABC4",
"energy": -190.98617178,
"energy_per_atom": -7.957757157500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.98617178,
"band_gap": 0.2774000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.400000Z",
"spacegroup": 55
},
{
"id": "mp-1218114",
"created_at": "2022-09-04T14:39:30.383240Z",
"structure_string": "Sr2 Nd2 Ni2 Ru2 O12\n1.0\n5.536862 0.000000 0.000000\n0.000000 5.473125 0.000000\n0.000000 5.478557 8.062162\nSr Nd Ni Ru O\n2 2 2 2 12\ndirect\n0.218902 0.244466 0.249404 Sr\n0.781098 0.244466 0.749404 Sr\n0.298716 0.762333 0.751797 Nd\n0.701284 0.762333 0.251797 Nd\n0.757454 0.499773 0.000805 Ni\n0.242546 0.499773 0.500805 Ni\n0.754119 0.002953 0.499703 Ru\n0.245881 0.002953 0.999703 Ru\n0.956083 0.752519 0.453518 O\n0.043917 0.752519 0.953518 O\n0.528660 0.237913 0.540132 O\n0.471340 0.237913 0.040132 O\n0.045190 0.156272 0.545566 O\n0.954810 0.156272 0.045566 O\n0.471598 0.818946 0.458558 O\n0.528402 0.818946 0.958558 O\n0.762078 0.331702 0.257682 O\n0.237922 0.331702 0.757682 O\n0.728905 0.693123 0.742836 O\n0.271095 0.693123 0.242836 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Ni",
"Ru",
"O"
],
"chemical_system": "Nd-Ni-O-Ru-Sr",
"density": 6.628444426312027,
"density_atomic": 0.08186144542529289,
"volume": 244.31525605362157,
"volume_molar": 7.356504308851757,
"formula_full": "Sr2 Nd2 Ni2 Ru2 O12",
"formula_reduced": "SrNdNiRuO6",
"formula_anonymous": "ABCDE6",
"energy": -149.9968583,
"energy_per_atom": -7.499842915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.6708583,
"band_gap": 0.0442999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.002843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.060000Z",
"spacegroup": 7
},
{
"id": "mp-998194",
"created_at": "2022-09-04T14:39:30.378111Z",
"structure_string": "Rb1 In1 Br3\n1.0\n4.058251 4.053135 0.000000\n-4.058251 4.053135 0.000000\n0.000000 0.010536 5.733704\nRb In Br\n1 1 3\ndirect\n0.999138 0.999138 0.001420 Rb\n0.495608 0.495608 0.516907 In\n0.999421 0.495604 0.514597 Br\n0.505799 0.505799 0.015490 Br\n0.495604 0.999421 0.514597 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"In",
"Br"
],
"chemical_system": "Br-In-Rb",
"density": 3.873507170713019,
"density_atomic": 0.026507865976789426,
"volume": 188.62325637145042,
"volume_molar": 22.718316009568824,
"formula_full": "Rb1 In1 Br3",
"formula_reduced": "RbInBr3",
"formula_anonymous": "ABC3",
"energy": -16.065105629999998,
"energy_per_atom": -3.2130211259999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.46310563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.098000Z",
"spacegroup": 8
},
{
"id": "mp-1224346",
"created_at": "2022-09-04T14:39:30.374299Z",
"structure_string": "Hf3 Sc1 Si4\n1.0\n3.732221 0.000000 0.000000\n0.000000 5.270017 0.000000\n0.000000 0.032863 7.058178\nHf Sc Si\n3 1 4\ndirect\n0.000000 0.878430 0.821400 Hf\n0.500000 0.374260 0.681043 Hf\n0.500000 0.123747 0.175566 Hf\n0.000000 0.625037 0.322803 Sc\n0.000000 0.140117 0.458241 Si\n0.000000 0.359677 0.957871 Si\n0.500000 0.859166 0.541433 Si\n0.500000 0.639566 0.041644 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hf",
"Sc",
"Si"
],
"chemical_system": "Hf-Sc-Si",
"density": 8.28638077516544,
"density_atomic": 0.05762593858273179,
"volume": 138.82637223365387,
"volume_molar": 10.45039943489024,
"formula_full": "Hf3 Sc1 Si4",
"formula_reduced": "Hf3ScSi4",
"formula_anonymous": "AB3C4",
"energy": -64.14042932,
"energy_per_atom": -8.017553665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.42442932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0232165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.031000Z",
"spacegroup": 6
},
{
"id": "mp-1043146",
"created_at": "2022-09-04T14:39:30.372088Z",
"structure_string": "Mg4 Ni4 Mo4 P8 O36\n1.0\n6.466110 -0.001879 0.003097\n-0.002170 7.617730 -0.002655\n0.006871 -0.005351 14.156618\nMg Ni Mo P O\n4 4 4 8 36\ndirect\n0.750093 0.947317 0.784105 Mg\n0.749986 0.552792 0.283984 Mg\n0.249929 0.052499 0.215891 Mg\n0.250075 0.447315 0.715981 Mg\n0.500010 0.000047 0.000038 Ni\n0.499945 0.499987 0.500044 Ni\n0.999942 0.499964 0.500064 Ni\n0.999952 0.000094 0.999963 Ni\n0.750159 0.358098 0.883022 Mo\n0.249878 0.641975 0.116951 Mo\n0.250208 0.859032 0.617208 Mo\n0.749848 0.141001 0.382786 Mo\n0.250140 0.347582 0.925310 P\n0.749879 0.652497 0.074652 P\n0.750130 0.847461 0.574654 P\n0.249861 0.152522 0.425331 P\n0.750064 0.377890 0.688653 P\n0.249961 0.622028 0.311360 P\n0.250134 0.877755 0.811669 P\n0.749913 0.122235 0.188322 P\n0.042804 0.615356 0.366353 O\n0.542871 0.384657 0.633809 O\n0.957078 0.115343 0.133625 O\n0.457064 0.884478 0.866174 O\n0.957221 0.384556 0.633689 O\n0.457125 0.615240 0.366213 O\n0.042905 0.884687 0.866309 O\n0.542952 0.115550 0.133831 O\n0.249658 0.334599 0.470363 O\n0.750117 0.665363 0.529716 O\n0.750001 0.834535 0.029675 O\n0.249946 0.165544 0.970299 O\n0.749048 0.127905 0.936720 O\n0.250669 0.872206 0.063273 O\n0.250114 0.627419 0.563345 O\n0.749756 0.372450 0.436827 O\n0.749990 0.207409 0.752475 O\n0.250074 0.792539 0.247548 O\n0.249760 0.707451 0.747248 O\n0.750316 0.292547 0.252752 O\n0.431548 0.123593 0.356096 O\n0.931828 0.876765 0.643769 O\n0.568401 0.623390 0.143963 O\n0.068397 0.376607 0.856165 O\n0.568489 0.876492 0.643949 O\n0.068232 0.123194 0.356215 O\n0.431640 0.376633 0.856013 O\n0.931642 0.623422 0.143786 O\n0.749808 0.974078 0.265150 O\n0.250265 0.025877 0.734808 O\n0.250031 0.473995 0.234703 O\n0.749988 0.526020 0.765261 O\n0.750033 0.986332 0.495857 O\n0.250063 0.013545 0.504094 O\n0.249938 0.486713 0.004073 O\n0.750123 0.513420 0.995868 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Ni",
"Mo",
"P",
"O"
],
"chemical_system": "Mg-Mo-Ni-O-P",
"density": 3.666123076281883,
"density_atomic": 0.08030822807515384,
"volume": 697.3133555828704,
"volume_molar": 7.498784252049958,
"formula_full": "Mg4 Ni4 Mo4 P8 O36",
"formula_reduced": "MgNiMoP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -429.79667553,
"energy_per_atom": -7.674940634464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.09267553,
"band_gap": 1.6919,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0003232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.106000Z",
"spacegroup": 62
},
{
"id": "mp-1228295",
"created_at": "2022-09-04T14:39:30.371894Z",
"structure_string": "Al2 Si6 O16\n1.0\n7.316038 0.000000 0.000000\n-3.469772 6.894671 0.000000\n-1.888374 -3.396006 6.742487\nAl Si O\n2 6 16\ndirect\n0.232804 0.552441 0.780635 Al\n0.767196 0.447559 0.219365 Al\n0.618866 0.836264 0.657467 Si\n0.954900 0.168323 0.342885 Si\n0.381134 0.163736 0.342533 Si\n0.045100 0.831677 0.657115 Si\n0.458907 0.782545 0.231896 Si\n0.541093 0.217455 0.768104 Si\n0.089044 0.681889 0.748560 O\n0.350923 0.928561 0.258258 O\n0.910956 0.318111 0.251440 O\n0.649077 0.071439 0.741742 O\n0.482521 0.715355 0.413916 O\n0.051419 0.289006 0.582811 O\n0.517479 0.284645 0.586084 O\n0.948581 0.710994 0.417189 O\n0.869765 0.877977 0.721411 O\n0.130235 0.122023 0.278589 O\n0.302556 0.572876 0.018960 O\n0.697444 0.427124 0.981040 O\n0.479300 0.693259 0.750181 O\n0.714445 0.934847 0.251076 O\n0.520700 0.306741 0.249819 O\n0.285555 0.065153 0.748924 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.3360976631928922,
"density_atomic": 0.07056699500810776,
"volume": 340.1023381715848,
"volume_molar": 8.533933971976685,
"formula_full": "Al2 Si6 O16",
"formula_reduced": "AlSi3O8",
"formula_anonymous": "AB3C8",
"energy": -192.45746378,
"energy_per_atom": -8.019060990833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.46546378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.300000Z",
"spacegroup": 2
},
{
"id": "mp-1228658",
"created_at": "2022-09-04T14:39:30.370187Z",
"structure_string": "Ba6 Nd6 Co12 O34\n1.0\n8.650179 0.000000 0.000000\n-1.782742 8.692776 0.000000\n-3.255853 -4.275691 9.646764\nBa Nd Co O\n6 6 12 34\ndirect\n0.247463 0.750296 0.247009 Ba\n0.585448 0.752672 0.586044 Ba\n0.918840 0.749025 0.917255 Ba\n0.081160 0.250975 0.082745 Ba\n0.414552 0.247328 0.413956 Ba\n0.752537 0.249704 0.752991 Ba\n0.909762 0.727752 0.410625 Nd\n0.252952 0.742839 0.754362 Nd\n0.575235 0.741518 0.072105 Nd\n0.747048 0.257161 0.245638 Nd\n0.090238 0.272248 0.589375 Nd\n0.424765 0.258482 0.927895 Nd\n0.671604 0.999282 0.417221 Co\n0.004222 0.001174 0.745461 Co\n0.336782 0.998370 0.080962 Co\n0.995778 0.998826 0.254539 Co\n0.328396 0.000718 0.582779 Co\n0.663218 0.001630 0.919038 Co\n0.835459 0.500740 0.583133 Co\n0.168620 0.497436 0.914909 Co\n0.498035 0.498450 0.249018 Co\n0.164541 0.499260 0.416867 Co\n0.501965 0.501550 0.750982 Co\n0.831380 0.502564 0.085091 Co\n0.875494 0.000809 0.568455 O\n0.188725 0.000329 0.891330 O\n0.539684 0.999329 0.238677 O\n0.124506 0.999191 0.431545 O\n0.460316 0.000671 0.761323 O\n0.811275 0.999671 0.108670 O\n0.679997 0.500046 0.412197 O\n0.012650 0.496534 0.742293 O\n0.346681 0.500982 0.074869 O\n0.987350 0.503466 0.257707 O\n0.320003 0.499954 0.587803 O\n0.653319 0.499018 0.925131 O\n0.620917 0.770889 0.327742 O\n0.949485 0.765278 0.658227 O\n0.268551 0.749778 0.989609 O\n0.773472 0.225836 0.478097 O\n0.108435 0.239698 0.815723 O\n0.433535 0.248669 0.155927 O\n0.050515 0.234722 0.341773 O\n0.379083 0.229111 0.672258 O\n0.731449 0.250222 0.010391 O\n0.891565 0.760302 0.184277 O\n0.226528 0.774164 0.521903 O\n0.566465 0.751331 0.844073 O\n0.181736 0.999291 0.160143 O\n0.500000 0.000000 0.500000 O\n0.818264 0.000709 0.839857 O\n0.000000 0.500000 0.500000 O\n0.336118 0.502009 0.830655 O\n0.663882 0.497991 0.169345 O\n0.339885 0.506618 0.332632 O\n0.660115 0.493382 0.667368 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 6.731604976749349,
"density_atomic": 0.07995815352854445,
"volume": 725.3794321212588,
"volume_molar": 7.531615594212216,
"formula_full": "Ba6 Nd6 Co12 O34",
"formula_reduced": "Ba3Nd3Co6O17",
"formula_anonymous": "A3B3C6D17",
"energy": -424.78524977,
"energy_per_atom": -7.323883616724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.77124977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.368000Z",
"spacegroup": 2
},
{
"id": "mp-1103160",
"created_at": "2022-09-04T14:39:30.369549Z",
"structure_string": "Sc4 Co4 P4\n1.0\n3.758196 0.000000 0.000000\n0.000000 6.276252 0.000000\n0.000000 0.000000 7.024582\nSc Co P\n4 4 4\ndirect\n0.250000 0.018551 0.816295 Sc\n0.250000 0.518551 0.683705 Sc\n0.750000 0.981449 0.183705 Sc\n0.750000 0.481449 0.316295 Sc\n0.250000 0.146943 0.439707 Co\n0.250000 0.646943 0.060293 Co\n0.750000 0.853057 0.560293 Co\n0.750000 0.353057 0.939707 Co\n0.250000 0.279166 0.116154 P\n0.250000 0.779166 0.383846 P\n0.750000 0.720834 0.883846 P\n0.750000 0.220834 0.616154 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Co",
"P"
],
"chemical_system": "Co-P-Sc",
"density": 5.406313152137397,
"density_atomic": 0.07242374208885154,
"volume": 165.69152123178134,
"volume_molar": 8.315147196635966,
"formula_full": "Sc4 Co4 P4",
"formula_reduced": "ScCoP",
"formula_anonymous": "ABC",
"energy": -89.14200363,
"energy_per_atom": -7.428500302500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.14200363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.324000Z",
"spacegroup": 62
}
]
}