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=density_atomic&page=10416",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10414",
"results": [
{
"id": "mp-778167",
"created_at": "2022-09-04T14:39:48.150728Z",
"structure_string": "V6 O8 F4\n1.0\n4.707973 0.000000 0.000000\n0.000000 4.713274 0.000000\n0.000000 0.000000 9.034281\nV O F\n6 8 4\ndirect\n0.987735 0.713535 0.846102 V\n0.987735 0.713535 0.153898 V\n0.020125 0.747723 0.500000 V\n0.520125 0.252277 0.000000 V\n0.487735 0.286465 0.653898 V\n0.487735 0.286465 0.346102 V\n0.207674 0.529677 0.000000 O\n0.197035 0.559898 0.328347 O\n0.197035 0.559898 0.671653 O\n0.697035 0.440102 0.828347 O\n0.697035 0.440102 0.171653 O\n0.707674 0.470323 0.500000 O\n0.301888 0.059457 0.500000 O\n0.801888 0.940543 0.000000 O\n0.300543 0.046948 0.829733 F\n0.300543 0.046948 0.170267 F\n0.800543 0.953052 0.670267 F\n0.800543 0.953052 0.329733 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.221438774516791,
"density_atomic": 0.08978881900884972,
"volume": 200.47039485201262,
"volume_molar": 6.707005200064442,
"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -150.40131604000004,
"energy_per_atom": -8.35562866888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.85731604,
"band_gap": 0.3470000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.978000Z",
"spacegroup": 31
},
{
"id": "mp-774860",
"created_at": "2022-09-04T14:44:21.900265Z",
"structure_string": "Li4 Mn3 Cr2 Sn3 O16\n1.0\n3.087692 5.231312 0.000000\n-3.087692 5.231312 0.000000\n0.000000 0.036475 9.652742\nLi Mn Cr Sn O\n4 3 2 3 16\ndirect\n0.673563 0.673563 0.885833 Li\n0.988655 0.988655 0.991986 Li\n0.983685 0.983685 0.499956 Li\n0.332127 0.332127 0.397231 Li\n0.831050 0.831050 0.212737 Mn\n0.658995 0.172662 0.714549 Mn\n0.172662 0.658995 0.714549 Mn\n0.666538 0.666538 0.489956 Cr\n0.342446 0.342446 0.981672 Cr\n0.832183 0.338309 0.214381 Sn\n0.338309 0.832183 0.214381 Sn\n0.168267 0.168267 0.710842 Sn\n0.829493 0.318041 0.599313 O\n0.516455 0.516455 0.345460 O\n0.678019 0.678019 0.100385 O\n0.989569 0.989569 0.312970 O\n0.991106 0.991106 0.806647 O\n0.318041 0.829493 0.599313 O\n0.959042 0.516722 0.350528 O\n0.516722 0.959042 0.350528 O\n0.164451 0.164451 0.095533 O\n0.827896 0.827896 0.605583 O\n0.488270 0.047356 0.839905 O\n0.047356 0.488270 0.839905 O\n0.340395 0.340395 0.604428 O\n0.671807 0.170013 0.094692 O\n0.484846 0.484846 0.840065 O\n0.170013 0.671807 0.094692 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-Mn-O-Sn",
"density": 4.838824916543886,
"density_atomic": 0.08979098632207319,
"volume": 311.8353093880293,
"volume_molar": 6.706843310974507,
"formula_full": "Li4 Mn3 Cr2 Sn3 O16",
"formula_reduced": "Li4Mn3Cr2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -205.32002166,
"energy_per_atom": -7.332857916428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.32602166,
"band_gap": 0.1980999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0011177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.178000Z",
"spacegroup": 8
},
{
"id": "mp-1041852",
"created_at": "2022-09-04T14:42:19.272509Z",
"structure_string": "Zn8 Si16 Ni8 O48\n1.0\n5.282893 0.000000 0.000000\n0.000000 9.105748 0.000000\n0.000000 0.000000 18.521106\nZn Si Ni O\n8 16 8 48\ndirect\n0.618715 0.148133 0.376171 Zn\n0.381285 0.851867 0.623829 Zn\n0.618715 0.648133 0.123829 Zn\n0.118715 0.851867 0.123829 Zn\n0.881285 0.148133 0.876171 Zn\n0.381285 0.351867 0.876171 Zn\n0.118715 0.351867 0.376171 Zn\n0.881285 0.648133 0.623829 Zn\n0.565471 0.659580 0.772456 Si\n0.716372 0.836427 0.474096 Si\n0.783628 0.836427 0.974096 Si\n0.934529 0.159580 0.227544 Si\n0.065471 0.340420 0.727544 Si\n0.434529 0.840420 0.272456 Si\n0.216372 0.663573 0.474096 Si\n0.716372 0.336427 0.025904 Si\n0.783628 0.336427 0.525904 Si\n0.934529 0.659580 0.272456 Si\n0.434529 0.340420 0.227544 Si\n0.565471 0.159580 0.727544 Si\n0.283628 0.163573 0.525904 Si\n0.065471 0.840420 0.772456 Si\n0.283628 0.663573 0.974096 Si\n0.216372 0.163573 0.025904 Si\n0.376252 0.998508 0.875765 Ni\n0.623748 0.001492 0.124235 Ni\n0.876252 0.001492 0.624235 Ni\n0.123748 0.998508 0.375765 Ni\n0.376252 0.498508 0.624235 Ni\n0.623748 0.501492 0.375765 Ni\n0.876252 0.501492 0.875765 Ni\n0.123748 0.498508 0.124235 Ni\n0.927837 0.501259 0.311843 O\n0.307258 0.016254 0.066988 O\n0.072163 0.498741 0.688157 O\n0.714369 0.342250 0.936742 O\n0.214369 0.157750 0.936742 O\n0.920645 0.205223 0.050434 O\n0.947281 0.657292 0.183748 O\n0.052719 0.842708 0.683748 O\n0.714369 0.842250 0.563258 O\n0.947281 0.157292 0.316252 O\n0.427837 0.498741 0.188157 O\n0.785631 0.342250 0.436742 O\n0.692742 0.983746 0.933012 O\n0.447281 0.842708 0.183748 O\n0.572163 0.001259 0.688157 O\n0.307258 0.516254 0.433012 O\n0.427837 0.998741 0.311843 O\n0.164581 0.767110 0.301391 O\n0.335419 0.767110 0.801391 O\n0.579355 0.705223 0.949566 O\n0.785631 0.842250 0.063258 O\n0.552719 0.657292 0.683748 O\n0.807258 0.483746 0.066988 O\n0.164581 0.267110 0.198609 O\n0.285631 0.157750 0.436742 O\n0.552719 0.157292 0.816252 O\n0.692742 0.483746 0.566988 O\n0.214369 0.657750 0.563258 O\n0.192742 0.516254 0.933012 O\n0.664581 0.732890 0.301391 O\n0.072163 0.998741 0.811843 O\n0.835419 0.732890 0.801391 O\n0.835419 0.232890 0.698609 O\n0.807258 0.983746 0.433012 O\n0.285631 0.657750 0.063258 O\n0.192742 0.016254 0.566988 O\n0.335419 0.267110 0.698609 O\n0.079355 0.794777 0.949566 O\n0.420645 0.794777 0.449566 O\n0.664581 0.232890 0.198609 O\n0.420645 0.294777 0.050434 O\n0.579355 0.205223 0.550434 O\n0.079355 0.294777 0.550434 O\n0.447281 0.342708 0.316252 O\n0.572163 0.501259 0.811843 O\n0.920645 0.705223 0.449566 O\n0.052719 0.342708 0.816252 O\n0.927837 0.001259 0.188157 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si-Zn",
"density": 4.119249890035107,
"density_atomic": 0.0897915829814862,
"volume": 890.9521064629732,
"volume_molar": 6.706798744423162,
"formula_full": "Zn8 Si16 Ni8 O48",
"formula_reduced": "ZnSi2NiO6",
"formula_anonymous": "ABC2D6",
"energy": -582.37488595,
"energy_per_atom": -7.279686074375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.07088595,
"band_gap": 3.4739,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44Z",
"spacegroup": 61
},
{
"id": "mp-1523256",
"created_at": "2022-09-04T14:43:53.108679Z",
"structure_string": "Nd1 Eu1 Fe4 O12\n1.0\n5.214760 0.000000 0.000000\n0.000000 5.214760 0.000000\n0.000000 0.000000 7.371667\nNd Eu Fe O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Eu\n-0.000000 0.500000 0.751251 Fe\n-0.000000 0.500000 0.248749 Fe\n0.500000 0.000000 0.248749 Fe\n0.500000 -0.000000 0.751251 Fe\n0.249053 0.249053 0.249567 O\n0.249053 0.249053 0.750433 O\n0.750947 0.750947 0.750433 O\n0.750947 0.750947 0.249567 O\n0.750947 0.249053 0.750433 O\n0.750947 0.249053 0.249567 O\n0.249053 0.750947 0.750433 O\n0.249053 0.750947 0.249567 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Nd",
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-Nd-O",
"density": 5.894374676457256,
"density_atomic": 0.08979210343384254,
"volume": 200.46306202484863,
"volume_molar": 6.706759870523606,
"formula_full": "Nd1 Eu1 Fe4 O12",
"formula_reduced": "NdEu(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -138.14992222,
"energy_per_atom": -7.674995678888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.88192222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.466082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.780000Z",
"spacegroup": 123
},
{
"id": "mp-1099250",
"created_at": "2022-09-04T14:40:20.870417Z",
"structure_string": "Mg3 Mo1 O4\n1.0\n4.466324 0.000000 0.000000\n0.000000 4.466324 0.000000\n0.000000 0.000000 4.466324\nMg Mo O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 4.339897920165947,
"density_atomic": 0.08979234474788748,
"volume": 89.09445479413448,
"volume_molar": 6.706741846321683,
"formula_full": "Mg3 Mo1 O4",
"formula_reduced": "Mg3MoO4",
"formula_anonymous": "AB3C4",
"energy": -53.86397283,
"energy_per_atom": -6.73299660375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.91397283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7854277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.317000Z",
"spacegroup": 221
},
{
"id": "mp-771912",
"created_at": "2022-09-04T14:41:54.652529Z",
"structure_string": "Li8 Cr4 C8 S2 O32\n1.0\n0.000000 6.614623 7.020935\n6.474744 0.000000 7.020935\n6.474744 6.614623 0.000000\nLi Cr C S O\n8 4 8 2 32\ndirect\n0.952285 0.547715 0.952285 Li\n0.953872 0.546128 0.546128 Li\n0.703872 0.296128 0.296128 Li\n0.702285 0.297715 0.702285 Li\n0.547715 0.952285 0.547715 Li\n0.546128 0.953872 0.953872 Li\n0.296128 0.703872 0.703872 Li\n0.297715 0.702285 0.297715 Li\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.895936 0.276112 0.916765 C\n0.973888 0.354064 0.338814 C\n0.916765 0.911186 0.895936 C\n0.911186 0.916765 0.276112 C\n0.338814 0.333235 0.973888 C\n0.333235 0.338814 0.354064 C\n0.276112 0.895936 0.911186 C\n0.354064 0.973888 0.333235 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.017767 0.281864 0.934698 O\n0.558679 0.556308 0.306319 O\n0.758655 0.268004 0.045003 O\n0.981996 0.491345 0.321663 O\n0.045003 0.928337 0.758655 O\n0.967536 0.336861 0.211238 O\n0.306319 0.578693 0.558679 O\n0.556308 0.558679 0.578693 O\n0.484365 0.211238 0.336861 O\n0.928337 0.045003 0.268004 O\n0.968136 0.232233 0.484329 O\n0.578693 0.306319 0.556308 O\n0.934698 0.765671 0.017767 O\n0.765671 0.934698 0.281864 O\n0.913139 0.282464 0.765635 O\n0.211238 0.484365 0.967536 O\n0.038762 0.765635 0.282464 O\n0.336861 0.967536 0.484365 O\n0.484329 0.315302 0.968136 O\n0.315302 0.484329 0.232233 O\n0.671307 0.943681 0.693692 O\n0.281864 0.017767 0.765671 O\n0.321663 0.204997 0.981996 O\n0.765635 0.038762 0.913139 O\n0.693692 0.691321 0.671307 O\n0.943681 0.671307 0.691321 O\n0.282464 0.913139 0.038762 O\n0.204997 0.321663 0.491345 O\n0.268004 0.758655 0.928337 O\n0.491345 0.981996 0.204997 O\n0.691321 0.693692 0.943681 O\n0.232233 0.968136 0.315302 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Li-O-S",
"density": 2.5836707279470783,
"density_atomic": 0.08979271708832481,
"volume": 601.3850761068159,
"volume_molar": 6.706714035701034,
"formula_full": "Li8 Cr4 C8 S2 O32",
"formula_reduced": "Li4Cr2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -406.77555611,
"energy_per_atom": -7.532880668703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.79555611,
"band_gap": 2.0016,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.708000Z",
"spacegroup": 70
},
{
"id": "mp-780407",
"created_at": "2022-09-04T14:42:28.443279Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.205864 0.000000 0.000000\n-1.381518 7.698673 0.000000\n-2.737183 -3.536479 7.925353\nLi Mn B O\n4 6 6 18\ndirect\n0.016260 0.329402 0.285603 Li\n0.336872 0.995257 0.394106 Li\n0.654899 0.342025 0.052312 Li\n0.004108 0.659764 0.718532 Li\n0.398945 0.637622 0.619009 Mn\n0.298771 0.047159 0.726656 Mn\n0.040440 0.294923 0.929820 Mn\n0.966733 0.714755 0.058474 Mn\n0.707395 0.944631 0.274588 Mn\n0.610873 0.364272 0.385621 Mn\n0.715056 0.978629 0.955946 B\n0.619027 0.370803 0.719590 B\n0.961390 0.694849 0.386354 B\n0.057908 0.293553 0.603629 B\n0.354234 0.633122 0.282272 B\n0.282923 0.026677 0.048267 B\n0.541747 0.920668 0.794102 O\n0.331369 0.501088 0.354286 O\n0.858330 0.162861 0.046139 O\n0.328947 0.156775 0.976016 O\n0.744900 0.430043 0.891818 O\n0.091886 0.765439 0.559264 O\n0.460901 0.190535 0.621729 O\n0.811939 0.511685 0.292601 O\n0.997790 0.815883 0.304506 O\n0.051461 0.169274 0.688305 O\n0.187869 0.479809 0.695491 O\n0.513632 0.808953 0.372007 O\n0.913753 0.224736 0.432984 O\n0.195247 0.576403 0.113802 O\n0.722187 0.843408 0.026539 O\n0.119065 0.850436 0.947612 O\n0.667712 0.495016 0.643974 O\n0.408917 0.080057 0.219516 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1147417950112284,
"density_atomic": 0.08979293652692978,
"volume": 378.64893737831,
"volume_molar": 6.7066976456370835,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.43124024,
"energy_per_atom": -8.100918830588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.05724024,
"band_gap": 0.5482999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.465000Z",
"spacegroup": 1
},
{
"id": "mp-781710",
"created_at": "2022-09-04T14:43:20.032356Z",
"structure_string": "Nb8 N8 O8\n1.0\n-5.036715 0.000000 0.000000\n0.902459 5.185191 0.000000\n-0.004127 -0.042731 -10.234258\nNb N O\n8 8 8\ndirect\n0.795286 0.966826 0.508283 Nb\n0.201218 0.035006 0.756985 Nb\n0.210822 0.026180 0.263530 Nb\n0.789116 0.960235 0.008872 Nb\n0.215151 0.540687 0.958617 Nb\n0.201542 0.526942 0.460593 Nb\n0.792906 0.469464 0.710115 Nb\n0.781733 0.475318 0.204864 Nb\n0.056672 0.271904 0.607641 N\n0.943485 0.232598 0.866760 N\n0.946582 0.221619 0.362899 N\n0.560847 0.590900 0.068760 N\n0.058575 0.772110 0.611173 N\n0.064595 0.778064 0.112577 N\n0.940058 0.732539 0.854175 N\n0.941621 0.725227 0.356663 N\n0.563242 0.091241 0.649255 O\n0.435356 0.909077 0.896429 O\n0.570483 0.092449 0.150247 O\n0.437156 0.902384 0.399033 O\n0.060023 0.273448 0.108066 O\n0.434642 0.410866 0.816069 O\n0.434440 0.404711 0.319903 O\n0.564447 0.590206 0.568390 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O",
"density": 6.1089499792394,
"density_atomic": 0.08979305441601755,
"volume": 267.2812519418964,
"volume_molar": 6.706688840429681,
"formula_full": "Nb8 N8 O8",
"formula_reduced": "NbNO",
"formula_anonymous": "ABC",
"energy": -233.93499381,
"energy_per_atom": -9.74729140875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.55099381,
"band_gap": 1.3512000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.430000Z",
"spacegroup": 1
},
{
"id": "mp-849382",
"created_at": "2022-09-04T14:43:23.134152Z",
"structure_string": "Li16 Mn15 Fe1 P16 O64\n1.0\n24.663981 0.000000 0.000000\n0.000000 4.787811 0.000000\n0.000000 0.003840 10.562616\nLi Mn Fe P O\n16 15 1 16 64\ndirect\n0.312521 0.999980 0.000014 Li\n0.187513 0.000014 0.999987 Li\n0.062508 0.999995 0.999998 Li\n0.937492 0.999995 0.999998 Li\n0.812487 0.000014 0.999987 Li\n0.687479 0.999980 0.000014 Li\n0.562415 0.000340 0.999693 Li\n0.437585 0.000340 0.999693 Li\n0.187509 0.499992 0.499986 Li\n0.312593 0.499883 0.500083 Li\n0.937494 0.500007 0.500005 Li\n0.062506 0.500007 0.500005 Li\n0.687407 0.499883 0.500083 Li\n0.437693 0.500442 0.500218 Li\n0.562307 0.500442 0.500218 Li\n0.812491 0.499992 0.499986 Li\n0.125003 0.972384 0.281145 Mn\n0.874997 0.972384 0.281145 Mn\n0.624895 0.972369 0.281263 Mn\n0.375105 0.972369 0.281263 Mn\n0.874993 0.527621 0.781129 Mn\n0.624725 0.527633 0.780988 Mn\n0.125007 0.527621 0.781129 Mn\n0.375275 0.527633 0.780988 Mn\n0.250009 0.472399 0.218862 Mn\n0.749991 0.472399 0.218862 Mn\n0.000000 0.472489 0.218856 Mn\n0.500000 0.472630 0.219073 Mn\n0.250111 0.027696 0.718835 Mn\n0.749889 0.027696 0.718835 Mn\n0.000000 0.027594 0.718844 Mn\n0.500000 0.025909 0.719406 Fe\n0.250011 0.909302 0.408062 P\n0.000000 0.909302 0.408078 P\n0.749989 0.909302 0.408062 P\n0.500000 0.910307 0.408702 P\n0.250006 0.590751 0.908091 P\n0.000000 0.590688 0.908062 P\n0.500000 0.591337 0.906747 P\n0.749994 0.590751 0.908091 P\n0.875003 0.409313 0.091908 P\n0.124997 0.409313 0.091908 P\n0.624985 0.409420 0.091978 P\n0.375015 0.409420 0.091978 P\n0.125000 0.090701 0.591927 P\n0.624494 0.089750 0.592126 P\n0.875000 0.090701 0.591927 P\n0.375506 0.089750 0.592126 P\n0.249996 0.787567 0.544770 O\n0.000000 0.787500 0.544724 O\n0.750004 0.787567 0.544770 O\n0.500000 0.790207 0.545874 O\n0.300189 0.776641 0.338844 O\n0.199816 0.776512 0.338856 O\n0.050188 0.776505 0.338843 O\n0.949812 0.776505 0.338843 O\n0.800184 0.776512 0.338856 O\n0.699811 0.776641 0.338844 O\n0.550108 0.776589 0.339347 O\n0.449892 0.776589 0.339347 O\n0.374981 0.768443 0.595852 O\n0.124990 0.769437 0.595971 O\n0.875010 0.769437 0.595971 O\n0.625019 0.768443 0.595852 O\n0.124991 0.730584 0.095931 O\n0.625009 0.730625 0.095971 O\n0.374991 0.730625 0.095971 O\n0.875009 0.730584 0.095931 O\n0.300208 0.723439 0.838758 O\n0.199813 0.723542 0.838814 O\n0.800187 0.723542 0.838814 O\n0.949809 0.723518 0.838811 O\n0.050191 0.723518 0.838811 O\n0.699792 0.723439 0.838758 O\n0.550057 0.726939 0.837559 O\n0.449943 0.726939 0.837559 O\n0.249991 0.712436 0.044661 O\n0.000000 0.712424 0.044676 O\n0.500000 0.710975 0.043780 O\n0.750009 0.712436 0.044661 O\n0.124989 0.287550 0.955307 O\n0.875011 0.287550 0.955307 O\n0.624975 0.287961 0.955199 O\n0.375025 0.287961 0.955199 O\n0.175178 0.276524 0.161181 O\n0.074800 0.276539 0.161173 O\n0.925200 0.276539 0.161173 O\n0.675190 0.276467 0.161153 O\n0.574834 0.276490 0.161186 O\n0.425166 0.276490 0.161186 O\n0.324810 0.276467 0.161153 O\n0.824822 0.276524 0.161181 O\n0.249986 0.269424 0.904013 O\n0.000000 0.269450 0.904021 O\n0.750014 0.269424 0.904013 O\n0.500000 0.269788 0.902921 O\n0.249996 0.230568 0.404084 O\n0.750004 0.230568 0.404084 O\n0.000000 0.230537 0.404029 O\n0.500000 0.231338 0.403705 O\n0.175199 0.223423 0.661187 O\n0.074810 0.223454 0.661181 O\n0.925190 0.223454 0.661181 O\n0.325432 0.223605 0.661551 O\n0.573796 0.218831 0.661629 O\n0.674568 0.223605 0.661551 O\n0.426204 0.218831 0.661629 O\n0.824801 0.223423 0.661187 O\n0.124993 0.212528 0.455310 O\n0.875007 0.212528 0.455310 O\n0.624735 0.212630 0.455810 O\n0.375265 0.212630 0.455810 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3422581119289023,
"density_atomic": 0.08979380101780801,
"volume": 1247.3021381263059,
"volume_molar": 6.7066330768264075,
"formula_full": "Li16 Mn15 Fe1 P16 O64",
"formula_reduced": "Li16Mn15Fe(PO4)16",
"formula_anonymous": "AB15C16D16E64",
"energy": -873.7870677000001,
"energy_per_atom": -7.80167024732143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -802.5430677,
"band_gap": 3.4633000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.0153408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.696000Z",
"spacegroup": 6
},
{
"id": "mp-771832",
"created_at": "2022-09-04T14:41:32.687023Z",
"structure_string": "Li4 Ti6 Sn2 O16\n1.0\n2.995159 -5.187768 0.000000\n2.995159 5.187768 0.000000\n0.000000 0.000000 10.034157\nLi Ti Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.896316 Li\n0.000000 0.000000 0.993167 Li\n0.000000 0.000000 0.493167 Li\n0.666667 0.333333 0.396316 Li\n0.169742 0.830258 0.214862 Ti\n0.660517 0.830258 0.214862 Ti\n0.339483 0.169742 0.714862 Ti\n0.830258 0.169742 0.714862 Ti\n0.169742 0.339483 0.214862 Ti\n0.830258 0.660517 0.714862 Ti\n0.333333 0.666667 0.491207 Sn\n0.666667 0.333333 0.991207 Sn\n0.158910 0.841090 0.601277 O\n0.033660 0.516830 0.335617 O\n0.333333 0.666667 0.106502 O\n0.000000 0.000000 0.311215 O\n0.000000 0.000000 0.811215 O\n0.158910 0.317820 0.601277 O\n0.483170 0.966340 0.335617 O\n0.483170 0.516830 0.335617 O\n0.317820 0.158910 0.101277 O\n0.682180 0.841090 0.601277 O\n0.516830 0.483170 0.835617 O\n0.516830 0.033660 0.835617 O\n0.666667 0.333333 0.606502 O\n0.841090 0.682180 0.101277 O\n0.966340 0.483170 0.835617 O\n0.841090 0.158910 0.101277 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-Ti",
"density": 4.304784426109929,
"density_atomic": 0.08979387540316132,
"volume": 311.8252762149324,
"volume_molar": 6.706627521043581,
"formula_full": "Li4 Ti6 Sn2 O16",
"formula_reduced": "Li2Ti3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -223.65403279,
"energy_per_atom": -7.9876440282142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.66203279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7815509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.437000Z",
"spacegroup": 186
},
{
"id": "mp-865132",
"created_at": "2022-09-04T14:42:51.443409Z",
"structure_string": "Li4 Ti3 Fe3 Sb2 O16\n1.0\n6.012945 0.000000 0.000000\n-2.980148 5.261846 0.000000\n-0.085025 -0.167487 9.855663\nLi Ti Fe Sb O\n4 3 3 2 16\ndirect\n0.659754 0.324316 0.901351 Li\n0.998737 0.994993 0.987373 Li\n0.002066 0.005554 0.490632 Li\n0.329494 0.662301 0.404229 Li\n0.348425 0.180539 0.214986 Ti\n0.832729 0.175882 0.217052 Ti\n0.169728 0.340732 0.717418 Ti\n0.825746 0.657324 0.208900 Fe\n0.173578 0.834536 0.712350 Fe\n0.658777 0.833498 0.713431 Fe\n0.676151 0.345409 0.494142 Sb\n0.335859 0.675620 0.986889 Sb\n0.335134 0.171143 0.603389 O\n0.521981 0.038215 0.335442 O\n0.649700 0.298341 0.105486 O\n0.011578 0.019775 0.300715 O\n0.014537 0.015909 0.803063 O\n0.851986 0.180659 0.599179 O\n0.497770 0.461917 0.342106 O\n0.961273 0.464786 0.339480 O\n0.168848 0.339270 0.097821 O\n0.854154 0.684010 0.589852 O\n0.034050 0.510936 0.846228 O\n0.465066 0.505327 0.851826 O\n0.313488 0.640463 0.607188 O\n0.172196 0.840372 0.094373 O\n0.467095 0.957802 0.850121 O\n0.669800 0.840371 0.092815 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb-Ti",
"density": 4.464723256957971,
"density_atomic": 0.08979389731805203,
"volume": 311.8252001115773,
"volume_molar": 6.706625884239594,
"formula_full": "Li4 Ti3 Fe3 Sb2 O16",
"formula_reduced": "Li4Ti3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.25274598,
"energy_per_atom": -7.580455213571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.49274598,
"band_gap": 0.1629000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0019141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.990000Z",
"spacegroup": 1
},
{
"id": "mp-849457",
"created_at": "2022-09-04T14:46:07.241746Z",
"structure_string": "Li6 Ni2 Sb8 O24\n1.0\n-5.572049 -2.940402 4.328037\n5.581401 -2.984942 4.309699\n0.672041 6.286677 4.311227\nLi Ni Sb O\n6 2 8 24\ndirect\n0.718641 0.780566 0.786995 Li\n0.218627 0.280557 0.786991 Li\n0.716742 0.283370 0.784239 Li\n0.216730 0.783372 0.784258 Li\n0.220367 0.279748 0.279174 Li\n0.720353 0.779738 0.279166 Li\n0.203520 0.795648 0.291867 Ni\n0.703477 0.295656 0.291973 Ni\n0.003215 0.997106 0.990776 Sb\n0.503241 0.497069 0.990799 Sb\n0.007218 0.493102 0.499503 Sb\n0.507292 0.993156 0.499515 Sb\n0.002494 0.000737 0.500241 Sb\n0.502548 0.500710 0.500282 Sb\n0.504878 0.992216 0.993155 Sb\n0.004821 0.492151 0.993177 Sb\n0.958234 0.743002 0.411172 O\n0.458411 0.243003 0.411110 O\n0.949996 0.913290 0.744664 O\n0.450013 0.413248 0.744699 O\n0.756645 0.914959 0.048601 O\n0.256642 0.414953 0.048607 O\n0.755901 0.053843 0.409502 O\n0.255852 0.553665 0.409516 O\n0.452831 0.743149 0.910554 O\n0.952816 0.243151 0.910561 O\n0.585632 0.050619 0.744908 O\n0.085639 0.550594 0.744900 O\n0.449955 0.907320 0.242198 O\n0.949774 0.407290 0.242161 O\n0.585227 0.241868 0.051181 O\n0.085187 0.741882 0.051028 O\n0.256942 0.908301 0.541332 O\n0.756950 0.408248 0.541181 O\n0.256829 0.044320 0.911136 O\n0.756810 0.544296 0.911109 O\n0.091197 0.041036 0.240879 O\n0.591259 0.540874 0.240869 O\n0.093943 0.245679 0.547609 O\n0.593953 0.745705 0.547617 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb",
"density": 5.655322772359321,
"density_atomic": 0.08979549326569902,
"volume": 445.45665428489383,
"volume_molar": 6.706506686455721,
"formula_full": "Li6 Ni2 Sb8 O24",
"formula_reduced": "Li3Ni(SbO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -252.29710437,
"energy_per_atom": -6.30742760925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.72710437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.401000Z",
"spacegroup": 1
}
]
}