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=elements&page=10237",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10235",
"results": [
{
"id": "mp-1179711",
"created_at": "2022-09-04T14:40:16.968869Z",
"structure_string": "Rb2 Sn4 P6 O24\n1.0\n8.482180 -4.228312 0.000000\n8.482180 4.228312 0.000000\n6.374394 0.000000 7.013779\nRb Sn P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.350227 0.350227 0.350227 Sn\n0.649773 0.649773 0.649773 Sn\n0.844566 0.844566 0.844566 Sn\n0.155434 0.155434 0.155434 Sn\n0.248202 0.962114 0.538188 P\n0.538188 0.248202 0.962114 P\n0.962114 0.538188 0.248202 P\n0.751798 0.037886 0.461812 P\n0.461812 0.751798 0.037886 P\n0.037886 0.461812 0.751798 P\n0.043528 0.968350 0.679225 O\n0.679225 0.043528 0.968350 O\n0.968350 0.679225 0.043528 O\n0.956472 0.031650 0.320775 O\n0.320775 0.956472 0.031650 O\n0.031650 0.320775 0.956472 O\n0.262017 0.126355 0.521198 O\n0.521198 0.262017 0.126355 O\n0.126355 0.521198 0.262017 O\n0.737983 0.873645 0.478802 O\n0.478802 0.737983 0.873645 O\n0.873645 0.478802 0.737983 O\n0.394488 0.771501 0.621133 O\n0.621133 0.394488 0.771501 O\n0.771501 0.621133 0.394488 O\n0.605512 0.228499 0.378867 O\n0.378867 0.605512 0.228499 O\n0.228499 0.378867 0.605512 O\n0.291904 0.973135 0.346106 O\n0.346106 0.291904 0.973135 O\n0.973135 0.346106 0.291904 O\n0.708096 0.026865 0.653894 O\n0.653894 0.708096 0.026865 O\n0.026865 0.653894 0.708096 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Rb-Sn",
"density": 4.0122182902407255,
"density_atomic": 0.07155597730680123,
"volume": 503.1026247555462,
"volume_molar": 8.415985619453778,
"formula_full": "Rb2 Sn4 P6 O24",
"formula_reduced": "RbSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -260.6884464,
"energy_per_atom": -7.241345733333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.2004464,
"band_gap": 3.3458,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.920000Z",
"spacegroup": 148
},
{
"id": "mp-571228",
"created_at": "2022-09-04T14:47:04.302407Z",
"structure_string": "Rb10 Sn2 P6 Se30\n1.0\n7.493304 0.000000 0.000000\n-3.607514 -11.468195 0.000000\n-3.424668 0.032251 -19.384988\nRb Sn P Se\n10 2 6 30\ndirect\n0.585971 0.648464 0.753708 Rb\n0.299516 0.135087 0.961374 Rb\n0.700484 0.864913 0.038626 Rb\n0.328831 0.143604 0.544977 Rb\n0.671169 0.856396 0.455023 Rb\n0.056539 0.596511 0.117145 Rb\n0.414029 0.351536 0.246292 Rb\n0.000216 0.385857 0.627620 Rb\n0.999784 0.614143 0.372380 Rb\n0.943461 0.403489 0.882855 Rb\n0.830059 0.098873 0.257922 Sn\n0.169941 0.901127 0.742078 Sn\n0.412834 0.260125 0.748893 P\n0.231681 0.775531 0.563201 P\n0.768319 0.224469 0.436799 P\n0.973887 0.229790 0.072768 P\n0.026113 0.770210 0.927232 P\n0.587166 0.739875 0.251107 P\n0.951361 0.682762 0.604543 Se\n0.142071 0.163310 0.359794 Se\n0.048639 0.317238 0.395457 Se\n0.588801 0.099744 0.352695 Se\n0.821210 0.131801 0.532332 Se\n0.125200 0.665341 0.770582 Se\n0.590430 0.643316 0.160874 Se\n0.411199 0.900256 0.647305 Se\n0.132342 0.127213 0.711385 Se\n0.867658 0.872787 0.288615 Se\n0.951258 0.895910 0.846800 Se\n0.048742 0.104090 0.153200 Se\n0.874800 0.334659 0.229418 Se\n0.809753 0.146953 0.975439 Se\n0.479554 0.624737 0.334590 Se\n0.673562 0.376505 0.447070 Se\n0.774134 0.627363 0.940289 Se\n0.624351 0.151159 0.763976 Se\n0.508320 0.005422 0.165480 Se\n0.190247 0.853047 0.024561 Se\n0.743816 0.291108 0.111189 Se\n0.178790 0.868199 0.467668 Se\n0.225866 0.372637 0.059711 Se\n0.326438 0.623495 0.552930 Se\n0.256184 0.708892 0.888811 Se\n0.409570 0.356684 0.839126 Se\n0.520446 0.375263 0.665410 Se\n0.491680 0.994578 0.834520 Se\n0.857929 0.836690 0.640206 Se\n0.375649 0.848841 0.236024 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Sn",
"density": 3.635130519453603,
"density_atomic": 0.02881424734594365,
"volume": 1665.8425751577802,
"volume_molar": 20.899871815835485,
"formula_full": "Rb10 Sn2 P6 Se30",
"formula_reduced": "Rb5Sn(PSe5)3",
"formula_anonymous": "AB3C5D15",
"energy": -197.25659274,
"energy_per_atom": -4.10951234875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.09659274,
"band_gap": 1.0812,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.537000Z",
"spacegroup": 2
},
{
"id": "mp-570167",
"created_at": "2022-09-04T14:41:27.368531Z",
"structure_string": "Rb12 Sn4 P12 Se44\n1.0\n7.562912 0.000000 0.000000\n0.000000 14.334075 0.000000\n0.000000 6.198940 21.644210\nRb Sn P Se\n12 4 12 44\ndirect\n0.535417 0.155293 0.068417 Rb\n0.821255 0.115839 0.507995 Rb\n0.369120 0.488775 0.230403 Rb\n0.964583 0.655293 0.068417 Rb\n0.035417 0.344707 0.931583 Rb\n0.178745 0.884161 0.492005 Rb\n0.678745 0.615839 0.507995 Rb\n0.869120 0.011225 0.769597 Rb\n0.464583 0.844707 0.931583 Rb\n0.630880 0.511225 0.769597 Rb\n0.321255 0.384161 0.492005 Rb\n0.130880 0.988775 0.230403 Rb\n0.640153 0.778595 0.280193 Sn\n0.859847 0.278595 0.280193 Sn\n0.359847 0.221405 0.719807 Sn\n0.140153 0.721405 0.719807 Sn\n0.853333 0.371928 0.397215 P\n0.353333 0.128072 0.602785 P\n0.631197 0.020017 0.326143 P\n0.436827 0.803404 0.113792 P\n0.146667 0.628072 0.602785 P\n0.868803 0.520017 0.326143 P\n0.063173 0.303404 0.113792 P\n0.131197 0.479983 0.673857 P\n0.646667 0.871928 0.397215 P\n0.936827 0.696596 0.886208 P\n0.563173 0.196596 0.886208 P\n0.368803 0.979983 0.673857 P\n0.654157 0.882651 0.490846 Se\n0.907057 0.702683 0.626192 Se\n0.459765 0.674205 0.081329 Se\n0.367687 0.016903 0.765209 Se\n0.108115 0.917372 0.656527 Se\n0.217423 0.423060 0.058036 Se\n0.717423 0.076940 0.941964 Se\n0.632313 0.983097 0.234791 Se\n0.875690 0.775781 0.190803 Se\n0.151976 0.260123 0.214105 Se\n0.379288 0.704377 0.630249 Se\n0.296106 0.117100 0.885976 Se\n0.891885 0.082628 0.343473 Se\n0.540235 0.325795 0.918671 Se\n0.624310 0.275781 0.190803 Se\n0.348024 0.760123 0.214105 Se\n0.124310 0.224219 0.809197 Se\n0.796106 0.382900 0.114024 Se\n0.608115 0.582628 0.343473 Se\n0.400960 0.099567 0.340660 Se\n0.651976 0.239877 0.785895 Se\n0.879288 0.795623 0.369751 Se\n0.592943 0.202683 0.626192 Se\n0.900960 0.400433 0.659340 Se\n0.040235 0.174205 0.081329 Se\n0.203894 0.617100 0.885976 Se\n0.132313 0.516903 0.765209 Se\n0.782577 0.576940 0.941964 Se\n0.845843 0.382651 0.490846 Se\n0.120712 0.204377 0.630249 Se\n0.599040 0.900433 0.659340 Se\n0.391885 0.417372 0.656527 Se\n0.703894 0.882900 0.114024 Se\n0.848024 0.739877 0.785895 Se\n0.867687 0.483097 0.234791 Se\n0.282577 0.923060 0.058036 Se\n0.620712 0.295623 0.369751 Se\n0.092943 0.297317 0.373808 Se\n0.099040 0.599567 0.340660 Se\n0.154157 0.617349 0.509154 Se\n0.375690 0.724219 0.809197 Se\n0.345843 0.117349 0.509154 Se\n0.959765 0.825795 0.918671 Se\n0.407057 0.797317 0.373808 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Sn",
"density": 3.7836273871749855,
"density_atomic": 0.030685417591357504,
"volume": 2346.391401897645,
"volume_molar": 19.625415694835212,
"formula_full": "Rb12 Sn4 P12 Se44",
"formula_reduced": "Rb3SnP3Se11",
"formula_anonymous": "AB3C3D11",
"energy": -303.64643077999995,
"energy_per_atom": -4.21731153861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.87843078,
"band_gap": 0.7940000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.574000Z",
"spacegroup": 14
},
{
"id": "mp-1193618",
"created_at": "2022-09-04T14:45:53.070801Z",
"structure_string": "Rb8 Sn2 S8 O8\n1.0\n7.248199 0.000000 0.000000\n-0.707930 8.327405 0.000000\n-1.658930 -3.068566 13.083992\nRb Sn S O\n8 2 8 8\ndirect\n0.346309 0.184782 0.524320 Rb\n0.653691 0.815218 0.475680 Rb\n0.849235 0.927303 0.788208 Rb\n0.150765 0.072697 0.211792 Rb\n0.667995 0.496940 0.899546 Rb\n0.332005 0.503060 0.100454 Rb\n0.023807 0.445609 0.674878 Rb\n0.976193 0.554391 0.325122 Rb\n0.323079 0.845199 0.728391 Sn\n0.676921 0.154801 0.271609 Sn\n0.515623 0.623224 0.652367 S\n0.484377 0.376776 0.347633 S\n0.088095 0.807095 0.581147 S\n0.911905 0.192905 0.418853 S\n0.230751 0.789248 0.922256 S\n0.769249 0.210752 0.077744 S\n0.484182 0.136835 0.746143 S\n0.515818 0.863165 0.253857 S\n0.323088 0.255285 0.735401 O\n0.676912 0.744715 0.264599 O\n0.702433 0.602859 0.724233 O\n0.297567 0.397141 0.275767 O\n0.406015 0.716319 0.954856 O\n0.593985 0.283681 0.045144 O\n0.059813 0.660395 0.897255 O\n0.940187 0.339605 0.102745 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"S",
"O"
],
"chemical_system": "O-Rb-S-Sn",
"density": 2.7453959312095004,
"density_atomic": 0.03292253611305718,
"volume": 789.7325986890883,
"volume_molar": 18.291849507947234,
"formula_full": "Rb8 Sn2 S8 O8",
"formula_reduced": "Rb4Sn(SO)4",
"formula_anonymous": "AB4C4D4",
"energy": -121.06902258,
"energy_per_atom": -4.6565008684615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.57302258,
"band_gap": 1.015,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.748000Z",
"spacegroup": 2
},
{
"id": "mp-1219816",
"created_at": "2022-09-04T14:40:40.046951Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n6.283835 -10.883922 0.000000\n6.283835 10.883922 0.000000\n0.000000 0.000000 6.348619\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454177 0.545823 0.249359 Rb\n0.454177 0.908354 0.249359 Rb\n0.091646 0.545823 0.249359 Rb\n0.545823 0.454177 0.750641 Rb\n0.545823 0.091646 0.750641 Rb\n0.908354 0.454177 0.750641 Rb\n0.111479 0.888521 0.274325 Rb\n0.111479 0.222959 0.274325 Rb\n0.777041 0.888521 0.274325 Rb\n0.888521 0.111479 0.725675 Rb\n0.888521 0.777041 0.725675 Rb\n0.222959 0.111479 0.725675 Rb\n0.333333 0.666667 0.750276 Sn\n0.666667 0.333333 0.249724 Sn\n0.792905 0.207095 0.246401 Sb\n0.792905 0.585811 0.246401 Sb\n0.414189 0.207095 0.246401 Sb\n0.207095 0.792905 0.753599 Sb\n0.207095 0.414189 0.753599 Sb\n0.585811 0.792905 0.753599 Sb\n0.000000 0.000000 0.500000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb-Sn",
"density": 3.8427112600305815,
"density_atomic": 0.02418242452251296,
"volume": 868.3992781803066,
"volume_molar": 24.902965186115253,
"formula_full": "Rb12 Sn2 Sb6 O1",
"formula_reduced": "Rb12Sn2Sb6O",
"formula_anonymous": "AB2C6D12",
"energy": -61.22431043,
"energy_per_atom": -2.915443353809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.38531043,
"band_gap": 0.1035999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.565000Z",
"spacegroup": 164
},
{
"id": "mp-1194540",
"created_at": "2022-09-04T14:39:25.244312Z",
"structure_string": "Rb4 Sn6 Sb4 S20\n1.0\n13.680448 0.000000 0.000000\n0.000000 7.054538 0.000000\n0.000000 5.937676 10.531939\nRb Sn Sb S\n4 6 4 20\ndirect\n0.330139 0.457890 0.162252 Rb\n0.169861 0.457890 0.662252 Rb\n0.669861 0.542110 0.837748 Rb\n0.830139 0.542110 0.337748 Rb\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.053780 0.109938 0.347466 Sn\n0.446220 0.109938 0.847466 Sn\n0.946220 0.890062 0.652534 Sn\n0.553780 0.890062 0.152534 Sn\n0.146765 0.009443 0.093877 Sb\n0.353235 0.009443 0.593877 Sb\n0.853235 0.990557 0.906123 Sb\n0.646765 0.990557 0.406123 Sb\n0.174380 0.405345 0.963303 S\n0.325620 0.405345 0.463303 S\n0.825620 0.594655 0.036697 S\n0.674380 0.594655 0.536697 S\n0.974092 0.075546 0.129670 S\n0.525908 0.075546 0.629670 S\n0.025908 0.924454 0.870330 S\n0.474092 0.924454 0.370330 S\n0.945215 0.500794 0.792651 S\n0.554785 0.500794 0.292651 S\n0.054785 0.499206 0.207349 S\n0.445215 0.499206 0.707349 S\n0.195848 0.937981 0.314084 S\n0.304152 0.937981 0.814084 S\n0.804152 0.062019 0.685916 S\n0.695848 0.062019 0.185916 S\n0.899046 0.923864 0.441558 S\n0.600954 0.923864 0.941558 S\n0.100954 0.076136 0.558442 S\n0.399046 0.076136 0.058442 S\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"Sb",
"S"
],
"chemical_system": "Rb-S-Sb-Sn",
"density": 3.5654995585972498,
"density_atomic": 0.03345042847696527,
"volume": 1016.4294314918321,
"volume_molar": 18.00317973250174,
"formula_full": "Rb4 Sn6 Sb4 S20",
"formula_reduced": "Rb2Sn3(SbS5)2",
"formula_anonymous": "A2B2C3D10",
"energy": -156.12391773,
"energy_per_atom": -4.591879933235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.06391773,
"band_gap": 1.8255,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.072000Z",
"spacegroup": 14
},
{
"id": "mp-1220490",
"created_at": "2022-09-04T14:42:15.784166Z",
"structure_string": "Rb8 Sn2 Se8 O8\n1.0\n8.632865 0.026909 0.866173\n-2.302940 7.954688 -3.595345\n1.699469 0.472959 11.273488\nRb Sn Se O\n8 2 8 8\ndirect\n0.483564 0.811310 0.261579 Rb\n0.516436 0.188690 0.738421 Rb\n0.101800 0.861055 0.531110 Rb\n0.898200 0.138945 0.468890 Rb\n0.819186 0.614439 0.002257 Rb\n0.180814 0.385561 0.997743 Rb\n0.799537 0.038869 0.859472 Rb\n0.200463 0.961131 0.140528 Rb\n0.643809 0.328599 0.256132 Sn\n0.356191 0.671401 0.743868 Sn\n0.798782 0.636710 0.341121 Se\n0.201218 0.363290 0.658879 Se\n0.892885 0.178559 0.188292 Se\n0.107115 0.821441 0.811708 Se\n0.452996 0.248558 0.459157 Se\n0.547004 0.751442 0.540843 Se\n0.504854 0.291151 0.074219 Se\n0.495146 0.708849 0.925781 Se\n0.994621 0.610822 0.196128 O\n0.005379 0.389178 0.803872 O\n0.691253 0.930998 0.611923 O\n0.308747 0.069002 0.388078 O\n0.822388 0.977016 0.199582 O\n0.177612 0.022984 0.800418 O\n0.142083 0.708685 0.247833 O\n0.857917 0.291315 0.752167 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"Se",
"O"
],
"chemical_system": "O-Rb-Se-Sn",
"density": 3.593388473517527,
"density_atomic": 0.03347361882013,
"volume": 776.7310770822426,
"volume_molar": 17.99070722636798,
"formula_full": "Rb8 Sn2 Se8 O8",
"formula_reduced": "Rb4Sn(SeO)4",
"formula_anonymous": "AB4C4D4",
"energy": -105.89420417,
"energy_per_atom": -4.072854006538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.60620417,
"band_gap": 0.5813000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.298000Z",
"spacegroup": 2
},
{
"id": "mp-1220142",
"created_at": "2022-09-04T14:44:13.438420Z",
"structure_string": "Rb8 Sn16 Se36 O4\n1.0\n0.000000 -12.698824 0.000000\n-13.707571 0.000000 0.000000\n0.000000 0.000000 -12.752058\nRb Sn Se O\n8 16 36 4\ndirect\n0.750821 0.428312 0.560299 Rb\n0.750821 0.928311 0.939701 Rb\n0.250821 0.571689 0.439701 Rb\n0.250821 0.071689 0.060299 Rb\n0.166462 0.937429 0.542276 Rb\n0.666462 0.062571 0.457724 Rb\n0.666462 0.562571 0.042276 Rb\n0.166462 0.437429 0.957724 Rb\n0.088395 0.327636 0.626739 Sn\n0.413259 0.827423 0.870469 Sn\n0.588395 0.672364 0.373261 Sn\n0.913259 0.172577 0.129531 Sn\n0.913259 0.672577 0.370469 Sn\n0.588395 0.172364 0.126739 Sn\n0.413259 0.327423 0.629531 Sn\n0.088395 0.827636 0.873261 Sn\n0.895164 0.232778 0.817420 Sn\n0.602790 0.732219 0.684165 Sn\n0.395164 0.767222 0.182580 Sn\n0.102790 0.267781 0.315835 Sn\n0.102790 0.767781 0.184165 Sn\n0.395164 0.267222 0.317420 Sn\n0.602790 0.232219 0.815835 Sn\n0.895164 0.732778 0.682580 Sn\n0.749099 0.300609 0.953353 Se\n0.749099 0.800609 0.546647 Se\n0.249099 0.699391 0.046647 Se\n0.249099 0.199391 0.453353 Se\n0.955597 0.406320 0.760323 Se\n0.546894 0.906862 0.740373 Se\n0.455597 0.593680 0.239677 Se\n0.046894 0.093138 0.259627 Se\n0.046894 0.593138 0.240373 Se\n0.455597 0.093680 0.260323 Se\n0.546894 0.406862 0.759627 Se\n0.955597 0.906320 0.739677 Se\n0.994201 0.121891 0.950655 Se\n0.507059 0.620158 0.549690 Se\n0.494201 0.878109 0.049345 Se\n0.007059 0.379842 0.450310 Se\n0.007059 0.879842 0.049690 Se\n0.494201 0.378109 0.450655 Se\n0.507059 0.120158 0.950310 Se\n0.994201 0.621891 0.549345 Se\n0.055622 0.153600 0.682244 Se\n0.448605 0.652202 0.822753 Se\n0.555622 0.846400 0.317756 Se\n0.948605 0.347798 0.177247 Se\n0.948605 0.847798 0.322753 Se\n0.555622 0.346400 0.182244 Se\n0.448605 0.152202 0.677247 Se\n0.055622 0.653600 0.817756 Se\n0.750491 0.147226 0.707524 Se\n0.750491 0.647226 0.792476 Se\n0.250491 0.852774 0.292476 Se\n0.250491 0.352774 0.207524 Se\n0.250375 0.431248 0.677367 Se\n0.250375 0.931248 0.822633 Se\n0.750375 0.568752 0.322633 Se\n0.750375 0.068752 0.177367 Se\n0.738667 0.270248 0.406208 O\n0.738667 0.770248 0.093792 O\n0.238667 0.729752 0.593792 O\n0.238667 0.229752 0.906208 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"Se",
"O"
],
"chemical_system": "O-Rb-Se-Sn",
"density": 4.1066742718457645,
"density_atomic": 0.028832060890121077,
"volume": 2219.7511389804517,
"volume_molar": 20.886959079860315,
"formula_full": "Rb8 Sn16 Se36 O4",
"formula_reduced": "Rb2Sn4Se9O",
"formula_anonymous": "AB2C4D9",
"energy": -261.91452583,
"energy_per_atom": -4.09241446609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.17452583,
"band_gap": 0.2057000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9871172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.338000Z",
"spacegroup": 33
},
{
"id": "mp-1191418",
"created_at": "2022-09-04T14:39:15.749927Z",
"structure_string": "Rb8 Sn2 Te8 O4\n1.0\n3.816959 9.368532 0.000000\n-3.816959 9.368532 0.000000\n0.000000 9.122279 12.239144\nRb Sn Te O\n8 2 8 4\ndirect\n0.596334 0.816123 0.677354 Rb\n0.183877 0.403666 0.822646 Rb\n0.403666 0.183877 0.322646 Rb\n0.816123 0.596334 0.177354 Rb\n0.706922 0.118871 0.004507 Rb\n0.881129 0.293078 0.495493 Rb\n0.293078 0.881129 0.995493 Rb\n0.118871 0.706922 0.504507 Rb\n0.125535 0.874465 0.750000 Sn\n0.874465 0.125535 0.250000 Sn\n0.045320 0.227706 0.726414 Te\n0.772294 0.954680 0.773586 Te\n0.954680 0.772294 0.273586 Te\n0.227706 0.045320 0.226414 Te\n0.243290 0.615547 0.939253 Te\n0.384453 0.756710 0.560747 Te\n0.756710 0.384453 0.060747 Te\n0.615547 0.243290 0.439253 Te\n0.883923 0.747717 0.720964 O\n0.252283 0.116077 0.779036 O\n0.116077 0.252283 0.279036 O\n0.747717 0.883923 0.220964 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"Te",
"O"
],
"chemical_system": "O-Rb-Sn-Te",
"density": 3.8054085221710365,
"density_atomic": 0.02513347858931464,
"volume": 875.3265061109837,
"volume_molar": 23.960633776178835,
"formula_full": "Rb8 Sn2 Te8 O4",
"formula_reduced": "Rb4Sn(Te2O)2",
"formula_anonymous": "AB2C4D4",
"energy": -85.76604286999999,
"energy_per_atom": -3.8984564940909086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.64204287,
"band_gap": 1.1729999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.597000Z",
"spacegroup": 15
},
{
"id": "mp-1194771",
"created_at": "2022-09-04T14:44:08.552025Z",
"structure_string": "Rb4 Sr4 B12 H48\n1.0\n0.000000 -8.455379 0.000000\n-8.690498 0.000000 0.000000\n0.000000 0.000000 -12.345830\nRb Sr B H\n4 4 12 48\ndirect\n0.456628 0.031917 0.272694 Rb\n0.543372 0.968083 0.772694 Rb\n0.043372 0.531917 0.772694 Rb\n0.956628 0.468083 0.272694 Rb\n0.504401 0.479777 0.999409 Sr\n0.495599 0.520223 0.499409 Sr\n0.995599 0.979777 0.499409 Sr\n0.004401 0.020223 0.999409 Sr\n0.771478 0.788338 0.968331 B\n0.228522 0.211662 0.468331 B\n0.728522 0.288338 0.468331 B\n0.271478 0.711662 0.968331 B\n0.308641 0.198051 0.989284 B\n0.691359 0.801949 0.489284 B\n0.191359 0.698051 0.489284 B\n0.808641 0.301949 0.989284 B\n0.430768 0.480746 0.721761 B\n0.569232 0.519254 0.221761 B\n0.069232 0.980746 0.221761 B\n0.930768 0.019254 0.721761 B\n0.733182 0.924636 0.957046 H\n0.266818 0.075364 0.457046 H\n0.766818 0.424636 0.457046 H\n0.233182 0.575364 0.957046 H\n0.846472 0.746610 0.888970 H\n0.153528 0.253390 0.388970 H\n0.653528 0.246610 0.388970 H\n0.346472 0.753390 0.888970 H\n0.647946 0.717815 0.977602 H\n0.352054 0.282185 0.477602 H\n0.852054 0.217815 0.477602 H\n0.147946 0.782185 0.977602 H\n0.851451 0.774547 0.050711 H\n0.148549 0.225453 0.550711 H\n0.648549 0.274547 0.550711 H\n0.351451 0.725453 0.050711 H\n0.343895 0.260716 0.075514 H\n0.656105 0.739284 0.575514 H\n0.156105 0.760716 0.575514 H\n0.843895 0.239284 0.075514 H\n0.404818 0.227870 0.917851 H\n0.595182 0.772130 0.417851 H\n0.095182 0.727870 0.417851 H\n0.904818 0.272130 0.917851 H\n0.179818 0.249451 0.960201 H\n0.820182 0.750549 0.460201 H\n0.320182 0.749451 0.460201 H\n0.679818 0.250549 0.960201 H\n0.307434 0.058902 0.003358 H\n0.692566 0.941098 0.503358 H\n0.192566 0.558902 0.503358 H\n0.807434 0.441098 0.003358 H\n0.575280 0.482424 0.708022 H\n0.424721 0.517576 0.208022 H\n0.924720 0.982424 0.208022 H\n0.075279 0.017576 0.708022 H\n0.368103 0.396626 0.654294 H\n0.631897 0.603374 0.154294 H\n0.131897 0.896626 0.154294 H\n0.868103 0.103374 0.654294 H\n0.378326 0.611973 0.712590 H\n0.621674 0.388027 0.212590 H\n0.121674 0.111973 0.212590 H\n0.878326 0.888027 0.712590 H\n0.395957 0.424568 0.808922 H\n0.604043 0.575432 0.308922 H\n0.104043 0.924568 0.308922 H\n0.895957 0.075432 0.808922 H\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Rb",
"Sr",
"B",
"H"
],
"chemical_system": "B-H-Rb-Sr",
"density": 1.5933164363619103,
"density_atomic": 0.07495677230802578,
"volume": 907.1895428015796,
"volume_molar": 8.034151651104642,
"formula_full": "Rb4 Sr4 B12 H48",
"formula_reduced": "RbSr(BH4)3",
"formula_anonymous": "ABC3D12",
"energy": -286.42157639,
"energy_per_atom": -4.212082005735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.82957639,
"band_gap": 5.242800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.797000Z",
"spacegroup": 33
},
{
"id": "mp-984332",
"created_at": "2022-09-04T14:41:14.716275Z",
"structure_string": "Rb4 Sr4 C6 O18\n1.0\n-4.972278 4.972278 4.972278\n4.972278 -4.972278 4.972278\n4.972278 4.972278 -4.972278\nRb Sr C O\n4 4 6 18\ndirect\n0.869569 0.869569 0.869569 Rb\n0.500000 0.000000 0.630431 Rb\n0.630431 0.500000 0.000000 Rb\n0.000000 0.630431 0.500000 Rb\n0.423772 0.423772 0.423772 Sr\n0.500000 0.000000 0.076228 Sr\n0.076228 0.500000 0.000000 Sr\n0.000000 0.076228 0.500000 Sr\n0.583513 0.750000 0.333513 C\n0.916487 0.250000 0.166487 C\n0.333513 0.583513 0.750000 C\n0.750000 0.333513 0.583513 C\n0.250000 0.166487 0.916487 C\n0.166487 0.916487 0.250000 C\n0.715831 0.750000 0.465831 O\n0.784169 0.250000 0.034169 O\n0.465831 0.715831 0.750000 O\n0.750000 0.465831 0.715831 O\n0.250000 0.034169 0.784169 O\n0.034169 0.784169 0.250000 O\n0.410559 0.670752 0.301049 O\n0.869703 0.109510 0.198951 O\n0.089441 0.390490 0.260192 O\n0.630297 0.829248 0.239808 O\n0.301049 0.410559 0.670752 O\n0.670752 0.301049 0.410559 O\n0.239808 0.630297 0.829248 O\n0.109510 0.198951 0.869703 O\n0.198951 0.869703 0.109510 O\n0.390490 0.260192 0.089441 O\n0.260192 0.089441 0.390490 O\n0.829248 0.239808 0.630297 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Rb-Sr",
"density": 3.553903553699795,
"density_atomic": 0.06507643909649347,
"volume": 491.72942533858253,
"volume_molar": 9.253949422571422,
"formula_full": "Rb4 Sr4 C6 O18",
"formula_reduced": "Rb2Sr2(CO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -234.03828032,
"energy_per_atom": -7.31369626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.67228032,
"band_gap": 4.6229000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.299000Z",
"spacegroup": 199
},
{
"id": "mp-22720",
"created_at": "2022-09-04T14:44:31.445055Z",
"structure_string": "Rb1 Sr2 Nb3 O10\n1.0\n3.986082 0.000000 0.000000\n0.000000 3.986082 0.000000\n0.000000 0.000000 15.440419\nRb Sr Nb O\n1 2 3 10\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.147414 Sr\n0.500000 0.500000 0.852586 Sr\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.287392 Nb\n0.000000 0.000000 0.712608 Nb\n0.000000 0.000000 0.596491 O\n0.000000 0.000000 0.403509 O\n0.500000 0.000000 0.739336 O\n0.000000 0.500000 0.739336 O\n0.500000 0.000000 0.260664 O\n0.000000 0.500000 0.260664 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.128741 O\n0.000000 0.000000 0.871259 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb-Sr",
"density": 4.734086504744042,
"density_atomic": 0.06521814531074747,
"volume": 245.33049696160737,
"volume_molar": 9.2338424088972,
"formula_full": "Rb1 Sr2 Nb3 O10",
"formula_reduced": "RbSr2Nb3O10",
"formula_anonymous": "AB2C3D10",
"energy": -134.5228769,
"energy_per_atom": -8.40767980625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.6528769,
"band_gap": 1.4661000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0209482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.721000Z",
"spacegroup": 123
}
]
}