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=volume_molar&page=1752",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=1750",
"results": [
{
"id": "mp-1218023",
"created_at": "2022-09-04T14:39:14.998972Z",
"structure_string": "Ta4 W1 C5\n1.0\n12.944157 -1.576016 0.000000\n12.944157 1.576016 0.000000\n12.752269 0.000000 2.722987\nTa W C\n4 1 5\ndirect\n0.100444 0.100444 0.100444 Ta\n0.700452 0.700452 0.700452 Ta\n0.299548 0.299548 0.299548 Ta\n0.899556 0.899556 0.899556 Ta\n0.500000 0.500000 0.500000 W\n0.599286 0.599286 0.599286 C\n0.000000 0.000000 0.000000 C\n0.400714 0.400714 0.400714 C\n0.198853 0.198853 0.198853 C\n0.801147 0.801147 0.801147 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ta",
"W",
"C"
],
"chemical_system": "C-Ta-W",
"density": 14.46349193928727,
"density_atomic": 0.09000985090129185,
"volume": 111.09895083557434,
"volume_molar": 6.690535202201483,
"formula_full": "Ta4 W1 C5",
"formula_reduced": "Ta4WC5",
"formula_anonymous": "AB4C5",
"energy": -110.53653208,
"energy_per_atom": -11.053653208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.53653208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.820000Z",
"spacegroup": 166
},
{
"id": "mp-1265539",
"created_at": "2022-09-04T14:48:09.105701Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n6.350232 0.000000 0.569176\n0.000000 5.117107 0.000000\n-0.658303 0.000000 10.881715\nLi Fe Si O\n8 4 4 16\ndirect\n0.004627 0.200123 0.830441 Li\n0.004627 0.299877 0.330441 Li\n0.216095 0.301997 0.571194 Li\n0.216095 0.198003 0.071194 Li\n0.783905 0.801997 0.928806 Li\n0.783905 0.698003 0.428806 Li\n0.995373 0.700123 0.669559 Li\n0.995373 0.799877 0.169559 Li\n0.505758 0.206617 0.842882 Fe\n0.494242 0.706617 0.657118 Fe\n0.505758 0.293383 0.342882 Fe\n0.494242 0.793383 0.157118 Fe\n0.245902 0.698599 0.910284 Si\n0.245902 0.801401 0.410284 Si\n0.754098 0.198599 0.589716 Si\n0.754098 0.301401 0.089716 Si\n0.048661 0.813970 0.836647 O\n0.048661 0.686030 0.336647 O\n0.242170 0.374687 0.910864 O\n0.246318 0.692590 0.552886 O\n0.242170 0.125313 0.410864 O\n0.475860 0.789703 0.841878 O\n0.246318 0.807410 0.052886 O\n0.475860 0.710297 0.341878 O\n0.524140 0.289703 0.658122 O\n0.753682 0.192590 0.947114 O\n0.524140 0.210297 0.158122 O\n0.757830 0.874687 0.589136 O\n0.753682 0.307410 0.447114 O\n0.757830 0.625313 0.089136 O\n0.951339 0.313970 0.663353 O\n0.951339 0.186030 0.163353 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.023115593917808,
"density_atomic": 0.09000984559859002,
"volume": 355.51666361819946,
"volume_molar": 6.6905355963574005,
"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -231.33493769,
"energy_per_atom": -7.2292168028125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.31893769,
"band_gap": 3.2021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.690000Z",
"spacegroup": 14
},
{
"id": "mp-18749",
"created_at": "2022-09-04T14:45:21.833871Z",
"structure_string": "Ni4 S4 O16\n1.0\n2.859129 4.342378 0.000000\n-6.644772 4.375082 0.000000\n0.000000 0.000000 6.446333\nNi S O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.849392 0.250000 S\n0.000000 0.349392 0.250000 S\n0.500000 0.150608 0.750000 S\n0.000000 0.650608 0.750000 S\n0.264524 0.037703 0.750000 O\n0.764524 0.537703 0.750000 O\n0.735476 0.962297 0.250000 O\n0.235476 0.462297 0.250000 O\n0.264524 0.962297 0.250000 O\n0.764524 0.462297 0.250000 O\n0.735476 0.037703 0.750000 O\n0.235476 0.537703 0.750000 O\n0.500000 0.249999 0.940965 O\n0.000000 0.749999 0.940965 O\n0.500000 0.750001 0.440965 O\n0.000000 0.250001 0.440965 O\n0.500000 0.750001 0.059035 O\n0.000000 0.250001 0.059035 O\n0.500000 0.249999 0.559035 O\n0.000000 0.749999 0.559035 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ni",
"S",
"O"
],
"chemical_system": "Ni-O-S",
"density": 3.855062691661704,
"density_atomic": 0.09000903425715624,
"volume": 266.639901184051,
"volume_molar": 6.690595904845191,
"formula_full": "Ni4 S4 O16",
"formula_reduced": "NiSO4",
"formula_anonymous": "ABC4",
"energy": -159.9102078,
"energy_per_atom": -6.662925325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.7542078,
"band_gap": 3.2555000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.620000Z",
"spacegroup": 63
},
{
"id": "mp-771348",
"created_at": "2022-09-04T14:40:09.346818Z",
"structure_string": "Li1 Zn6 Fe17 O32\n1.0\n3.027202 5.235251 0.000000\n-3.027202 5.235251 0.000000\n0.000000 3.418109 19.628834\nLi Zn Fe O\n1 6 17 32\ndirect\n0.063060 0.063060 0.810838 Li\n0.657837 0.657837 0.029724 Zn\n0.781088 0.781088 0.155832 Zn\n0.155189 0.155189 0.532997 Zn\n0.031179 0.031179 0.406774 Zn\n0.906055 0.906055 0.281386 Zn\n0.278841 0.278841 0.658338 Zn\n0.307230 0.307230 0.065550 Fe\n0.255312 0.255312 0.248329 Fe\n0.002025 0.002025 0.996355 Fe\n0.530609 0.031108 0.406766 Fe\n0.031108 0.530609 0.406766 Fe\n0.281210 0.781220 0.155890 Fe\n0.781220 0.281210 0.155890 Fe\n0.557276 0.557276 0.314559 Fe\n0.504160 0.504160 0.500539 Fe\n0.276980 0.785511 0.658553 Fe\n0.785511 0.276980 0.658553 Fe\n0.806863 0.806863 0.563467 Fe\n0.530083 0.530083 0.903755 Fe\n0.406795 0.406795 0.783783 Fe\n0.754694 0.754694 0.749573 Fe\n0.038998 0.529701 0.903247 Fe\n0.529701 0.038998 0.903247 Fe\n0.096507 0.609881 0.214606 O\n0.609881 0.096507 0.214606 O\n0.466649 0.951010 0.095834 O\n0.951010 0.466649 0.095834 O\n0.474056 0.474056 0.096621 O\n0.723015 0.723015 0.347308 O\n0.589812 0.589812 0.214244 O\n0.222412 0.222412 0.347612 O\n0.090251 0.090251 0.213917 O\n0.973142 0.973142 0.095990 O\n0.346594 0.859147 0.466240 O\n0.859147 0.346594 0.466240 O\n0.716043 0.202342 0.346495 O\n0.202342 0.716043 0.346495 O\n0.091185 0.091185 0.709660 O\n0.840496 0.840496 0.463656 O\n0.969010 0.969010 0.598805 O\n0.469727 0.469727 0.600157 O\n0.339559 0.339559 0.465314 O\n0.583087 0.583087 0.720735 O\n0.589314 0.118450 0.722247 O\n0.118450 0.589314 0.722247 O\n0.961934 0.456426 0.597521 O\n0.237363 0.680893 0.845689 O\n0.680893 0.237363 0.845689 O\n0.456426 0.961934 0.597521 O\n0.238723 0.238723 0.844823 O\n0.344230 0.344230 0.965430 O\n0.716961 0.716961 0.849277 O\n0.838754 0.838754 0.963708 O\n0.359880 0.840101 0.962382 O\n0.840101 0.359880 0.962382 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Zn",
"density": 4.96628421242788,
"density_atomic": 0.09000872690798983,
"volume": 622.1618938933024,
"volume_molar": 6.6906187509529484,
"formula_full": "Li1 Zn6 Fe17 O32",
"formula_reduced": "LiZn6Fe17O32",
"formula_anonymous": "AB6C17D32",
"energy": -404.84906694,
"energy_per_atom": -7.229447623928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.51306694,
"band_gap": 0.8739000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 85.044562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.096000Z",
"spacegroup": 8
},
{
"id": "mp-1222236",
"created_at": "2022-09-04T14:42:27.654275Z",
"structure_string": "Mg12 Si4 O20 F4\n1.0\n4.771316 0.000000 0.000000\n0.000000 8.912589 0.000000\n0.000000 0.000000 10.450415\nMg Si O F\n12 4 20 4\ndirect\n0.477944 0.933166 0.865632 Mg\n0.024103 0.570620 0.367685 Mg\n0.522056 0.433166 0.134368 Mg\n0.975897 0.070620 0.632315 Mg\n0.524103 0.070620 0.132315 Mg\n0.977944 0.433166 0.634368 Mg\n0.475897 0.570620 0.867685 Mg\n0.022056 0.933166 0.365632 Mg\n0.497529 0.749038 0.595491 Mg\n0.002471 0.749038 0.095491 Mg\n0.502471 0.249038 0.404509 Mg\n0.997529 0.249038 0.904509 Mg\n0.914357 0.749695 0.785052 Si\n0.585643 0.749695 0.285052 Si\n0.085643 0.249695 0.214948 Si\n0.414357 0.249695 0.714948 Si\n0.244924 0.748427 0.284257 O\n0.255076 0.748427 0.784257 O\n0.755076 0.248427 0.715743 O\n0.744924 0.248427 0.215743 O\n0.733932 0.895868 0.212910 O\n0.762614 0.606250 0.711063 O\n0.266068 0.395868 0.787090 O\n0.237386 0.106250 0.288937 O\n0.262614 0.106250 0.788937 O\n0.233932 0.395868 0.287090 O\n0.737386 0.606250 0.211063 O\n0.766068 0.895868 0.712910 O\n0.730973 0.748701 0.429188 O\n0.769027 0.748701 0.929188 O\n0.269027 0.248701 0.570812 O\n0.230973 0.248701 0.070812 O\n0.223270 0.915826 0.538960 O\n0.776730 0.415826 0.461040 O\n0.723270 0.415826 0.961040 O\n0.276730 0.915826 0.038960 O\n0.262258 0.582410 0.036484 F\n0.737742 0.082410 0.963516 F\n0.762258 0.082410 0.463516 F\n0.237742 0.582410 0.536484 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-O-Si",
"density": 2.9891973662501203,
"density_atomic": 0.09000868026380847,
"volume": 444.40158307802204,
"volume_molar": 6.690622218156707,
"formula_full": "Mg12 Si4 O20 F4",
"formula_reduced": "Mg3SiO5F",
"formula_anonymous": "ABC3D5",
"energy": -270.07808323,
"energy_per_atom": -6.75195208075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.49008323,
"band_gap": 0.7868999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.599000Z",
"spacegroup": 33
},
{
"id": "mp-773511",
"created_at": "2022-09-04T14:44:07.658695Z",
"structure_string": "Co5 Ni1 O12\n1.0\n2.443018 4.243629 0.002237\n-2.458526 4.240376 0.001119\n0.001969 0.003420 9.617988\nCo Ni O\n5 1 12\ndirect\n0.166661 0.666678 0.500000 Co\n0.666661 0.666677 0.000000 Co\n0.333339 0.333323 0.000000 Co\n0.833339 0.333322 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.999824 0.667691 0.098176 O\n0.332486 0.667691 0.901824 O\n0.167288 0.332930 0.401851 O\n0.500218 0.667070 0.401851 O\n0.499782 0.332930 0.598149 O\n0.166834 0.000000 0.598152 O\n0.832712 0.667070 0.598149 O\n0.667514 0.332309 0.098176 O\n0.332338 0.000000 0.098225 O\n0.000176 0.332309 0.901824 O\n0.667662 0.000000 0.901775 O\n0.833166 0.000000 0.401848 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 4.5283255858409905,
"density_atomic": 0.0900085992506443,
"volume": 199.98089237980395,
"volume_molar": 6.69062824011995,
"formula_full": "Co5 Ni1 O12",
"formula_reduced": "Co5NiO12",
"formula_anonymous": "AB5C12",
"energy": -118.75853534,
"energy_per_atom": -6.597696407777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.78353534,
"band_gap": 1.1427999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0002833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.641000Z",
"spacegroup": 12
},
{
"id": "mp-698223",
"created_at": "2022-09-04T14:42:11.914549Z",
"structure_string": "Na16 P8 H40 O48\n1.0\n7.196237 0.000000 0.000000\n0.000000 11.205020 0.000000\n0.000000 0.000000 15.431840\nNa P H O\n16 8 40 48\ndirect\n0.652921 0.217012 0.199641 Na\n0.847079 0.717012 0.800359 Na\n0.152921 0.782988 0.300359 Na\n0.347079 0.282988 0.699641 Na\n0.347079 0.782988 0.800359 Na\n0.152921 0.282988 0.199641 Na\n0.847079 0.217012 0.699641 Na\n0.652921 0.717012 0.300359 Na\n0.720589 0.077940 0.477592 Na\n0.779411 0.577940 0.522408 Na\n0.220589 0.922060 0.022408 Na\n0.279411 0.422060 0.977592 Na\n0.279411 0.922060 0.522408 Na\n0.220589 0.422060 0.477592 Na\n0.779411 0.077940 0.977592 Na\n0.720589 0.577940 0.022408 Na\n0.860458 0.467907 0.328333 P\n0.639542 0.967907 0.671667 P\n0.360458 0.532093 0.171667 P\n0.139542 0.032093 0.828333 P\n0.139542 0.532093 0.671667 P\n0.360458 0.032093 0.328333 P\n0.639542 0.467907 0.828333 P\n0.860458 0.967907 0.171667 P\n0.051829 0.125678 0.399406 H\n0.448171 0.625678 0.600594 H\n0.551829 0.874322 0.100594 H\n0.948171 0.374322 0.899406 H\n0.948171 0.874322 0.600594 H\n0.551829 0.374322 0.399406 H\n0.448171 0.125678 0.899406 H\n0.051829 0.625678 0.100594 H\n0.939182 0.245601 0.376937 H\n0.560818 0.745601 0.623063 H\n0.439182 0.754399 0.123063 H\n0.060818 0.254399 0.876937 H\n0.060818 0.754399 0.623063 H\n0.439182 0.254399 0.376937 H\n0.560818 0.245601 0.876937 H\n0.939182 0.745601 0.123063 H\n0.498415 0.535855 0.709898 H\n0.001585 0.035855 0.290102 H\n0.998415 0.464145 0.790102 H\n0.501585 0.964145 0.209898 H\n0.501585 0.464145 0.290102 H\n0.998415 0.964145 0.709898 H\n0.001585 0.535855 0.209898 H\n0.498415 0.035855 0.790102 H\n0.536252 0.653296 0.912581 H\n0.963748 0.153296 0.087419 H\n0.036252 0.346704 0.587419 H\n0.463748 0.846704 0.412581 H\n0.463748 0.346704 0.087419 H\n0.036252 0.846704 0.912581 H\n0.963748 0.653296 0.412581 H\n0.536252 0.153296 0.587419 H\n0.542344 0.768453 0.973640 H\n0.957656 0.268453 0.026360 H\n0.042344 0.231547 0.526360 H\n0.457656 0.731547 0.473640 H\n0.457656 0.231547 0.026360 H\n0.042344 0.731547 0.973640 H\n0.957656 0.768453 0.473640 H\n0.542344 0.268453 0.526360 H\n0.656117 0.494591 0.355904 O\n0.843883 0.994591 0.644096 O\n0.156117 0.505409 0.144096 O\n0.343883 0.005409 0.855904 O\n0.343883 0.505409 0.644096 O\n0.156117 0.005409 0.355904 O\n0.843883 0.494591 0.855904 O\n0.656117 0.994591 0.144096 O\n0.890352 0.339658 0.295888 O\n0.609648 0.839658 0.704112 O\n0.390352 0.660342 0.204112 O\n0.109648 0.160342 0.795888 O\n0.109648 0.660342 0.704112 O\n0.390352 0.160342 0.295888 O\n0.609648 0.339658 0.795888 O\n0.890352 0.839658 0.204112 O\n0.989229 0.504543 0.403051 O\n0.510771 0.004543 0.596949 O\n0.489229 0.495457 0.096949 O\n0.010771 0.995457 0.903051 O\n0.010771 0.495457 0.596949 O\n0.489229 0.995457 0.403051 O\n0.510771 0.504543 0.903051 O\n0.989229 0.004543 0.096949 O\n0.893225 0.559940 0.249740 O\n0.606775 0.059940 0.750260 O\n0.393225 0.440060 0.250260 O\n0.106775 0.940060 0.749740 O\n0.106775 0.440060 0.750260 O\n0.393225 0.940060 0.249740 O\n0.606775 0.559940 0.749740 O\n0.893225 0.059940 0.250260 O\n0.970057 0.188384 0.425465 O\n0.529943 0.688384 0.574535 O\n0.470057 0.811616 0.074535 O\n0.029943 0.311616 0.925465 O\n0.029943 0.811616 0.574535 O\n0.470057 0.311616 0.425465 O\n0.529943 0.188384 0.925465 O\n0.970057 0.688384 0.074535 O\n0.916349 0.237257 0.084129 O\n0.583651 0.737257 0.915871 O\n0.416349 0.762743 0.415871 O\n0.083651 0.262743 0.584129 O\n0.083651 0.762743 0.915871 O\n0.416349 0.262743 0.084129 O\n0.583651 0.237257 0.584129 O\n0.916349 0.737257 0.415871 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.9001917102029515,
"density_atomic": 0.09000822905684251,
"volume": 1244.330670357586,
"volume_molar": 6.690655757927271,
"formula_full": "Na16 P8 H40 O48",
"formula_reduced": "Na2PH5O6",
"formula_anonymous": "AB2C5D6",
"energy": -646.66902547,
"energy_per_atom": -5.773830584553571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.69302547,
"band_gap": 4.4219,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.606000Z",
"spacegroup": 61
},
{
"id": "mp-504260",
"created_at": "2022-09-04T14:42:52.911891Z",
"structure_string": "Li4 Cu16 P12 O48\n1.0\n6.025458 0.000000 0.000000\n0.000000 10.256011 0.000000\n0.000000 0.000000 14.382773\nLi Cu P O\n4 16 12 48\ndirect\n0.062790 0.726964 0.250000 Li\n0.437210 0.226964 0.750000 Li\n0.562790 0.773036 0.250000 Li\n0.937210 0.273036 0.750000 Li\n0.053018 0.848795 0.633513 Cu\n0.053018 0.848795 0.866487 Cu\n0.145883 0.441110 0.585846 Cu\n0.145883 0.441110 0.914154 Cu\n0.354117 0.941110 0.085846 Cu\n0.354117 0.941110 0.414154 Cu\n0.446982 0.348795 0.133513 Cu\n0.446982 0.348795 0.366487 Cu\n0.553018 0.651205 0.633513 Cu\n0.553018 0.651205 0.866487 Cu\n0.645883 0.058890 0.585846 Cu\n0.645883 0.058890 0.914154 Cu\n0.854117 0.558890 0.085846 Cu\n0.854117 0.558890 0.414154 Cu\n0.946982 0.151205 0.133513 Cu\n0.946982 0.151205 0.366487 Cu\n0.020106 0.400477 0.250000 P\n0.134639 0.133753 0.572748 P\n0.134639 0.133753 0.927252 P\n0.365361 0.633753 0.072748 P\n0.365361 0.633753 0.427252 P\n0.479894 0.900477 0.750000 P\n0.520106 0.099523 0.250000 P\n0.634639 0.366247 0.572748 P\n0.634639 0.366247 0.927252 P\n0.865361 0.866247 0.072748 P\n0.865361 0.866247 0.427252 P\n0.979894 0.599523 0.750000 P\n0.041846 0.967814 0.112983 O\n0.041846 0.967814 0.387017 O\n0.038269 0.203094 0.012465 O\n0.038269 0.203094 0.487535 O\n0.044380 0.455254 0.750000 O\n0.074181 0.662621 0.660261 O\n0.074181 0.662621 0.839739 O\n0.161952 0.545189 0.048364 O\n0.161952 0.545189 0.451636 O\n0.186475 0.237432 0.646756 O\n0.186475 0.237432 0.853244 O\n0.215189 0.886729 0.750000 O\n0.284811 0.386729 0.250000 O\n0.313525 0.737432 0.146756 O\n0.313525 0.737432 0.353244 O\n0.338048 0.045189 0.548364 O\n0.338048 0.045189 0.951636 O\n0.425819 0.162621 0.160261 O\n0.425819 0.162621 0.339739 O\n0.455620 0.955254 0.250000 O\n0.461731 0.703094 0.512465 O\n0.461731 0.703094 0.987535 O\n0.458154 0.467814 0.612983 O\n0.458154 0.467814 0.887017 O\n0.541846 0.532186 0.112983 O\n0.541846 0.532186 0.387017 O\n0.538269 0.296906 0.012465 O\n0.538269 0.296906 0.487535 O\n0.544380 0.044746 0.750000 O\n0.574181 0.837379 0.660261 O\n0.574181 0.837379 0.839739 O\n0.661952 0.954811 0.048364 O\n0.661952 0.954811 0.451636 O\n0.686475 0.262568 0.646756 O\n0.686475 0.262568 0.853244 O\n0.715189 0.613271 0.750000 O\n0.784811 0.113271 0.250000 O\n0.813525 0.762568 0.146756 O\n0.813525 0.762568 0.353244 O\n0.838048 0.454811 0.548364 O\n0.838048 0.454811 0.951636 O\n0.925819 0.337379 0.160261 O\n0.925819 0.337379 0.339739 O\n0.955620 0.544746 0.250000 O\n0.961731 0.796906 0.512465 O\n0.961731 0.796906 0.987535 O\n0.958154 0.032186 0.612983 O\n0.958154 0.032186 0.887017 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.080577702608194,
"density_atomic": 0.09000752490350532,
"volume": 888.8145750676499,
"volume_molar": 6.6907081007462175,
"formula_full": "Li4 Cu16 P12 O48",
"formula_reduced": "LiCu4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -532.26753334,
"energy_per_atom": -6.65334416675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.29153334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.713000Z",
"spacegroup": 62
},
{
"id": "mp-776655",
"created_at": "2022-09-04T14:48:30.795389Z",
"structure_string": "Ti8 O12\n1.0\n2.583901 -4.475448 0.000000\n2.583901 4.475448 0.000000\n0.000000 0.000000 9.607603\nTi O\n8 12\ndirect\n0.333333 0.666667 0.976548 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.523452 Ti\n0.666667 0.333333 0.750000 Ti\n0.666667 0.333333 0.023452 Ti\n0.666667 0.333333 0.476548 Ti\n0.025857 0.675555 0.116417 O\n0.974143 0.649699 0.616417 O\n0.025857 0.350301 0.383583 O\n0.974143 0.324445 0.883583 O\n0.324445 0.350301 0.116417 O\n0.350301 0.324445 0.616417 O\n0.324445 0.974143 0.383583 O\n0.350301 0.025857 0.883583 O\n0.649699 0.675555 0.383583 O\n0.675555 0.649699 0.883583 O\n0.649699 0.974143 0.116417 O\n0.675555 0.025857 0.616417 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.2964101273927335,
"density_atomic": 0.09000622880186186,
"volume": 222.20684352888122,
"volume_molar": 6.6908044478310895,
"formula_full": "Ti8 O12",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
"energy": -187.02882458,
"energy_per_atom": -9.351441228999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.78482458000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9563763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.075000Z",
"spacegroup": 163
},
{
"id": "mp-698457",
"created_at": "2022-09-04T14:42:10.604821Z",
"structure_string": "Na4 Li4 H16 C8 O20\n1.0\n7.139929 0.000000 0.000000\n-0.061164 8.304758 0.000000\n-1.717253 -3.529756 9.743404\nNa Li H C O\n4 4 16 8 20\ndirect\n0.407539 0.138560 0.645076 Na\n0.592461 0.861440 0.354924 Na\n0.910063 0.146140 0.647285 Na\n0.089937 0.853860 0.352715 Na\n0.216156 0.438786 0.862885 Li\n0.783844 0.561214 0.137115 Li\n0.694099 0.867835 0.794623 Li\n0.305901 0.132165 0.205377 Li\n0.548462 0.465527 0.826887 H\n0.451538 0.534473 0.173113 H\n0.438365 0.557999 0.730016 H\n0.561635 0.442001 0.269984 H\n0.868649 0.464843 0.835792 H\n0.131351 0.535157 0.164208 H\n0.925079 0.566228 0.740470 H\n0.074921 0.433772 0.259530 H\n0.034175 0.386350 0.499458 H\n0.965825 0.613650 0.500542 H\n0.365008 0.587293 0.481077 H\n0.634992 0.412707 0.518923 H\n0.202497 0.969207 0.865862 H\n0.797503 0.030793 0.134138 H\n0.729287 0.198421 0.016920 H\n0.270713 0.801579 0.983080 H\n0.091376 0.267545 0.435475 C\n0.908624 0.732455 0.564525 C\n0.396311 0.718858 0.557432 C\n0.603689 0.281142 0.442568 C\n0.221942 0.111691 0.908807 C\n0.778058 0.888309 0.091193 C\n0.723022 0.236197 0.924813 C\n0.276978 0.763803 0.075187 C\n0.122348 0.151326 0.487757 O\n0.877652 0.848674 0.512243 O\n0.118438 0.262472 0.317856 O\n0.881562 0.737528 0.682144 O\n0.378590 0.841373 0.510985 O\n0.621410 0.158627 0.489015 O\n0.450262 0.732246 0.682265 O\n0.549738 0.267754 0.317735 O\n0.200479 0.188279 0.820503 O\n0.799521 0.811721 0.179497 O\n0.262072 0.182373 0.036816 O\n0.737928 0.817627 0.963184 O\n0.699769 0.118051 0.808616 O\n0.300231 0.881949 0.191384 O\n0.738306 0.396669 0.946248 O\n0.261694 0.603331 0.053752 O\n0.429880 0.456846 0.761565 O\n0.570120 0.543154 0.238435 O\n0.953764 0.465268 0.770270 O\n0.046236 0.534732 0.229730 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Li",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-Na-O",
"density": 1.586341073164181,
"density_atomic": 0.09000606153219544,
"volume": 577.738866858422,
"volume_molar": 6.690816882200609,
"formula_full": "Na4 Li4 H16 C8 O20",
"formula_reduced": "NaLiH4C2O5",
"formula_anonymous": "ABC2D4E5",
"energy": -318.62410571,
"energy_per_atom": -6.127386648269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.88410571,
"band_gap": 4.616300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.380000Z",
"spacegroup": 2
},
{
"id": "mp-760299",
"created_at": "2022-09-04T14:41:36.098177Z",
"structure_string": "Li8 V8 O8 F16\n1.0\n5.275487 0.000000 0.000000\n0.000000 8.824178 0.000000\n0.000000 8.256873 9.546737\nLi V O F\n8 8 8 16\ndirect\n0.072245 0.830268 0.001199 Li\n0.092909 0.952817 0.214451 Li\n0.907091 0.952817 0.714451 Li\n0.927755 0.830268 0.501199 Li\n0.573053 0.634623 0.005960 Li\n0.587829 0.153938 0.196480 Li\n0.412171 0.153938 0.696480 Li\n0.426947 0.634623 0.505960 Li\n0.077488 0.321963 0.190957 V\n0.041429 0.437411 0.420270 V\n0.958571 0.437411 0.920270 V\n0.922512 0.321963 0.690957 V\n0.604332 0.790230 0.195689 V\n0.610344 0.238631 0.434408 V\n0.389656 0.238631 0.934408 V\n0.395668 0.790230 0.695689 V\n0.204307 0.416766 0.562979 O\n0.237861 0.259473 0.068056 O\n0.075849 0.336553 0.826879 O\n0.093800 0.699336 0.795916 O\n0.906200 0.699336 0.295916 O\n0.924151 0.336553 0.326879 O\n0.762139 0.259473 0.568056 O\n0.795693 0.416766 0.062979 O\n0.240414 0.593226 0.074003 F\n0.080108 0.038844 0.804034 F\n0.919892 0.038844 0.304034 F\n0.759586 0.593226 0.574003 F\n0.724947 0.773348 0.057192 F\n0.722495 0.939416 0.566861 F\n0.711306 0.097386 0.063637 F\n0.579328 0.513604 0.822013 F\n0.571274 0.852833 0.802967 F\n0.579064 0.208114 0.807271 F\n0.420936 0.208114 0.307271 F\n0.428726 0.852833 0.302967 F\n0.420672 0.513604 0.322013 F\n0.288694 0.097386 0.563637 F\n0.277505 0.939416 0.066861 F\n0.275053 0.773348 0.557192 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3442192692806065,
"density_atomic": 0.09000532731790635,
"volume": 444.4181382588239,
"volume_molar": 6.690871462229447,
"formula_full": "Li8 V8 O8 F16",
"formula_reduced": "LiVOF2",
"formula_anonymous": "ABCD2",
"energy": -274.72262719,
"energy_per_atom": -6.868065679750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.23462719,
"band_gap": 1.13,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.627000Z",
"spacegroup": 7
},
{
"id": "mp-569655",
"created_at": "2022-09-04T14:47:14.428575Z",
"structure_string": "B4 N4\n1.0\n4.938593 0.000000 0.000000\n0.000000 3.927050 0.000000\n0.000000 1.847756 4.583040\nB N\n4 4\ndirect\n0.642237 0.499729 0.642029 B\n0.357763 0.500271 0.357971 B\n0.142237 0.500271 0.857971 B\n0.857763 0.499729 0.142029 B\n0.656547 0.498966 0.343559 N\n0.843453 0.498966 0.843559 N\n0.343453 0.501034 0.656441 N\n0.156547 0.501034 0.156441 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 1.8545873970859466,
"density_atomic": 0.09000500740063105,
"volume": 88.88394358316457,
"volume_molar": 6.690895244521448,
"formula_full": "B4 N4",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -69.18524604,
"energy_per_atom": -8.648155755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.74124604,
"band_gap": 3.5892000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01Z",
"spacegroup": 14
}
]
}