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=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=109",
"results": [
{
"id": "mp-1202294",
"created_at": "2022-09-04T14:39:08.929973Z",
"structure_string": "Ni8 P16 H16 O56\n1.0\n12.797851 0.000000 0.000000\n0.000000 9.285836 0.000000\n0.000000 2.819705 9.264379\nNi P H O\n8 16 16 56\ndirect\n0.245315 0.750125 0.248413 Ni\n0.745315 0.249875 0.251587 Ni\n0.754685 0.249875 0.751587 Ni\n0.254685 0.750125 0.748413 Ni\n0.411639 0.748021 0.003363 Ni\n0.911639 0.251979 0.496637 Ni\n0.588361 0.251979 0.996637 Ni\n0.088361 0.748021 0.503363 Ni\n0.292403 0.520377 0.561505 P\n0.792403 0.479623 0.938495 P\n0.707597 0.479623 0.438495 P\n0.207597 0.520377 0.061505 P\n0.039040 0.539576 0.280787 P\n0.539040 0.460424 0.219213 P\n0.960960 0.460424 0.719213 P\n0.460960 0.539576 0.780787 P\n0.219023 0.987346 0.932541 P\n0.719023 0.012654 0.567459 P\n0.780977 0.012654 0.067459 P\n0.280977 0.987346 0.432541 P\n0.445755 0.976665 0.211433 P\n0.945755 0.023335 0.288567 P\n0.554245 0.023335 0.788567 P\n0.054245 0.976665 0.711433 P\n0.893287 0.547342 0.164521 H\n0.393287 0.452658 0.335479 H\n0.106713 0.452658 0.835479 H\n0.606713 0.547342 0.664521 H\n0.589078 0.975369 0.342319 H\n0.089078 0.024631 0.157681 H\n0.410922 0.024631 0.657681 H\n0.910922 0.975369 0.842319 H\n0.244421 0.299516 0.697946 H\n0.744421 0.700484 0.802054 H\n0.755579 0.700484 0.302054 H\n0.255579 0.299516 0.197946 H\n0.336811 0.150251 0.967811 H\n0.836811 0.849749 0.532189 H\n0.663189 0.849749 0.032189 H\n0.163189 0.150251 0.467811 H\n0.387623 0.849546 0.173300 O\n0.887623 0.150454 0.326700 O\n0.612377 0.150454 0.826700 O\n0.112377 0.849546 0.673300 O\n0.102305 0.657635 0.327131 O\n0.602305 0.342365 0.172869 O\n0.897695 0.342365 0.672869 O\n0.397695 0.657635 0.827131 O\n0.320297 0.574321 0.403128 O\n0.820297 0.425679 0.096872 O\n0.679703 0.425679 0.596872 O\n0.179703 0.574321 0.903128 O\n0.172427 0.923726 0.082235 O\n0.672427 0.076274 0.417765 O\n0.827573 0.076274 0.917765 O\n0.327573 0.923726 0.582235 O\n0.281419 0.622819 0.113615 O\n0.781419 0.377181 0.386385 O\n0.718581 0.377181 0.886385 O\n0.218581 0.622819 0.613615 O\n0.371040 0.040290 0.315797 O\n0.871040 0.959710 0.184203 O\n0.628960 0.959710 0.684203 O\n0.128960 0.040290 0.815797 O\n0.938384 0.617624 0.200303 O\n0.438384 0.382376 0.299697 O\n0.061616 0.382376 0.799697 O\n0.561616 0.617624 0.700303 O\n0.541910 0.907130 0.306569 O\n0.041910 0.092870 0.193431 O\n0.458090 0.092870 0.693431 O\n0.958090 0.907130 0.806569 O\n0.209642 0.879462 0.383924 O\n0.709642 0.120538 0.116076 O\n0.790358 0.120538 0.616076 O\n0.290358 0.879462 0.883924 O\n0.532714 0.889162 0.916580 O\n0.032714 0.110838 0.583420 O\n0.467286 0.110838 0.083420 O\n0.967286 0.889162 0.416580 O\n0.396724 0.499881 0.653143 O\n0.896724 0.500119 0.846857 O\n0.603276 0.500119 0.346857 O\n0.103276 0.499881 0.153143 O\n0.520649 0.605769 0.105622 O\n0.020649 0.394231 0.394378 O\n0.479351 0.394231 0.894378 O\n0.979351 0.605769 0.605622 O\n0.247683 0.355295 0.595050 O\n0.747683 0.644705 0.904950 O\n0.752317 0.644705 0.404950 O\n0.252317 0.355295 0.095050 O\n0.273966 0.145818 0.908726 O\n0.773966 0.854182 0.591274 O\n0.726034 0.854182 0.091274 O\n0.226034 0.145818 0.408726 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-Ni-O-P",
"density": 2.831327390040213,
"density_atomic": 0.0871960598554854,
"volume": 1100.96717855263,
"volume_molar": 6.906436793108324,
"formula_full": "Ni8 P16 H16 O56",
"formula_reduced": "NiP2H2O7",
"formula_anonymous": "AB2C2D7",
"energy": -668.01210893,
"energy_per_atom": -6.958459468020833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.21210893,
"band_gap": 4.8327,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9969016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.072000Z",
"spacegroup": 14
},
{
"id": "mp-758176",
"created_at": "2022-09-04T14:39:08.930056Z",
"structure_string": "Li6 Cu6 P6 O24\n1.0\n6.373588 3.829812 0.000000\n-6.373588 3.829812 0.000000\n0.000000 0.489479 9.460306\nLi Cu P O\n6 6 6 24\ndirect\n0.250653 0.048777 0.250793 Li\n0.794162 0.742147 0.258303 Li\n0.218331 0.958602 0.749153 Li\n0.958602 0.218331 0.249153 Li\n0.048777 0.250653 0.750793 Li\n0.742147 0.794162 0.758303 Li\n0.449452 0.399056 0.465937 Cu\n0.592027 0.020579 0.458211 Cu\n0.943870 0.524826 0.480914 Cu\n0.020579 0.592027 0.958211 Cu\n0.524826 0.943870 0.980914 Cu\n0.399056 0.449452 0.965937 Cu\n0.658056 0.332690 0.172844 P\n0.998643 0.000153 0.003507 P\n0.000153 0.998643 0.503507 P\n0.678244 0.337310 0.772983 P\n0.332690 0.658056 0.672844 P\n0.337310 0.678244 0.272983 P\n0.221827 0.123655 0.441085 O\n0.446502 0.292054 0.120848 O\n0.510800 0.120034 0.821310 O\n0.628635 0.504824 0.827358 O\n0.827492 0.547516 0.122930 O\n0.643850 0.324940 0.341780 O\n0.995708 0.997464 0.165633 O\n0.997464 0.995708 0.665633 O\n0.694337 0.354588 0.607546 O\n0.905187 0.782059 0.445086 O\n0.712370 0.166197 0.128132 O\n0.111597 0.880570 0.947857 O\n0.886778 0.373438 0.827681 O\n0.880570 0.111597 0.447857 O\n0.166197 0.712370 0.628132 O\n0.373438 0.886778 0.327681 O\n0.120034 0.510800 0.321310 O\n0.292054 0.446502 0.620848 O\n0.324940 0.643850 0.841780 O\n0.354588 0.694337 0.107546 O\n0.123655 0.221827 0.941085 O\n0.547516 0.827492 0.622930 O\n0.504824 0.628635 0.327358 O\n0.782059 0.905187 0.945086 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.5693772109890993,
"density_atomic": 0.09093952228463752,
"volume": 461.8453995012364,
"volume_molar": 6.622138107511617,
"formula_full": "Li6 Cu6 P6 O24",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -277.63609161,
"energy_per_atom": -6.610383133571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.14809161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.957000Z",
"spacegroup": 9
},
{
"id": "mp-1041374",
"created_at": "2022-09-04T14:39:08.933389Z",
"structure_string": "Mg2 Cr8 O18\n1.0\n4.890262 0.000000 0.000000\n0.000000 8.327402 0.000000\n0.000000 0.000000 8.327402\nMg Cr O\n2 8 18\ndirect\n0.120149 0.250000 0.250000 Mg\n0.879852 0.750000 0.749999 Mg\n0.615839 0.534591 0.340913 Cr\n0.384161 0.840912 0.465410 Cr\n0.615839 0.340912 0.965410 Cr\n0.384161 0.034590 0.840912 Cr\n0.615839 0.965410 0.159087 Cr\n0.615839 0.159088 0.534591 Cr\n0.384161 0.465410 0.659087 Cr\n0.384161 0.659087 0.034590 Cr\n0.499999 0.750000 0.250000 O\n0.499999 0.250001 0.750000 O\n0.058586 0.684678 0.971220 O\n0.058586 0.528781 0.684677 O\n0.058586 0.971220 0.815323 O\n0.058586 0.815323 0.528780 O\n0.941415 0.315323 0.028780 O\n0.941415 0.471219 0.315323 O\n0.941415 0.028780 0.184677 O\n0.941415 0.184677 0.471219 O\n0.452490 0.042937 0.354841 O\n0.452490 0.145158 0.042938 O\n0.452490 0.354841 0.457063 O\n0.452490 0.457063 0.145159 O\n0.547509 0.542937 0.854841 O\n0.547509 0.854841 0.957063 O\n0.547509 0.645159 0.542937 O\n0.547509 0.957062 0.645159 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 3.6850523073779113,
"density_atomic": 0.08256706422522951,
"volume": 339.1182702538697,
"volume_molar": 7.293635563416158,
"formula_full": "Mg2 Cr8 O18",
"formula_reduced": "MgCr4O9",
"formula_anonymous": "AB4C9",
"energy": -224.27007041,
"energy_per_atom": -8.009645371785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.91207041,
"band_gap": 0.5161000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9996413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.046000Z",
"spacegroup": 85
},
{
"id": "mp-1026668",
"created_at": "2022-09-04T14:39:08.941364Z",
"structure_string": "Hf1 Mg14 Si1\n1.0\n6.273888 0.000000 -0.000000\n-3.136944 5.433346 -0.000000\n-0.000000 0.000000 10.213761\nHf Mg Si\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.164494 0.832247 0.125000 Mg\n0.171361 0.835680 0.625000 Mg\n0.667753 0.335506 0.125000 Mg\n0.664320 0.328639 0.625000 Mg\n0.667753 0.832247 0.125000 Mg\n0.664320 0.835680 0.625000 Mg\n0.328120 0.171880 0.373391 Mg\n0.328120 0.171880 0.876609 Mg\n0.328120 0.656242 0.373391 Mg\n0.328120 0.656242 0.876609 Mg\n0.843758 0.171880 0.373391 Mg\n0.843758 0.171880 0.876609 Mg\n0.833333 0.666667 0.380679 Mg\n0.833333 0.666667 0.869321 Mg\n0.166667 0.333333 0.125000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Si"
],
"chemical_system": "Hf-Mg-Si",
"density": 2.6080981148537625,
"density_atomic": 0.045954724598352634,
"volume": 348.1687713252787,
"volume_molar": 13.104508432231752,
"formula_full": "Hf1 Mg14 Si1",
"formula_reduced": "HfMg14Si",
"formula_anonymous": "ABC14",
"energy": -36.78750242,
"energy_per_atom": -2.29921890125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.85850242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0563881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.318000Z",
"spacegroup": 187
},
{
"id": "mp-728123",
"created_at": "2022-09-04T14:39:08.942426Z",
"structure_string": "K4 V4 H8 S4 O28\n1.0\n4.721604 0.000000 0.000000\n0.000000 10.868696 0.000000\n0.000000 0.000000 11.667182\nK V H S O\n4 4 8 4 28\ndirect\n0.793947 0.590086 0.912007 K\n0.706053 0.409914 0.412007 K\n0.293947 0.909914 0.087993 K\n0.206053 0.090086 0.587993 K\n0.833833 0.793148 0.599991 V\n0.666167 0.206852 0.099991 V\n0.333833 0.706852 0.400009 V\n0.166167 0.293148 0.900009 V\n0.904027 0.541763 0.651222 H\n0.595973 0.458237 0.151222 H\n0.404027 0.958237 0.348778 H\n0.095973 0.041763 0.848778 H\n0.777456 0.082802 0.834718 H\n0.722544 0.917198 0.334718 H\n0.277456 0.417198 0.165282 H\n0.222544 0.582802 0.665282 H\n0.864775 0.669752 0.199442 S\n0.635225 0.330248 0.699442 S\n0.364775 0.830248 0.800558 S\n0.135225 0.169752 0.300558 S\n0.873741 0.302489 0.012630 O\n0.626259 0.697511 0.512630 O\n0.373741 0.197511 0.987370 O\n0.126259 0.802489 0.487370 O\n0.299349 0.429640 0.920054 O\n0.200651 0.570360 0.420054 O\n0.799349 0.070360 0.079946 O\n0.700651 0.929640 0.579946 O\n0.963912 0.550785 0.153619 O\n0.536088 0.449215 0.653619 O\n0.463912 0.949215 0.846381 O\n0.036088 0.050785 0.346381 O\n0.250665 0.750769 0.890725 O\n0.249335 0.249231 0.390725 O\n0.750665 0.749231 0.109275 O\n0.749335 0.250769 0.609275 O\n0.850753 0.358807 0.790555 O\n0.649247 0.641193 0.290555 O\n0.350753 0.141193 0.209445 O\n0.149247 0.858807 0.709445 O\n0.108245 0.741116 0.254836 O\n0.391755 0.258884 0.754836 O\n0.608245 0.758884 0.745164 O\n0.891755 0.241116 0.245164 O\n0.973690 0.111758 0.829595 O\n0.526310 0.888242 0.329595 O\n0.473690 0.388242 0.170405 O\n0.026310 0.611758 0.670405 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-V",
"density": 2.6194035675608243,
"density_atomic": 0.08016933166146856,
"volume": 598.7326949748046,
"volume_molar": 7.511776180734204,
"formula_full": "K4 V4 H8 S4 O28",
"formula_reduced": "KVH2SO7",
"formula_anonymous": "ABCD2E7",
"energy": -316.71701677,
"energy_per_atom": -6.598271182708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.68101677,
"band_gap": 1.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002702,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.741000Z",
"spacegroup": 19
},
{
"id": "mp-21275",
"created_at": "2022-09-04T14:39:08.950141Z",
"structure_string": "Ni4 Sb8 O16\n1.0\n6.056630 0.000000 0.000000\n0.000000 8.477577 0.000000\n0.000000 0.000000 8.477577\nNi Sb O\n4 8 16\ndirect\n0.750000 0.500000 0.000000 Ni\n0.250000 0.500000 0.000000 Ni\n0.250000 0.000000 0.500000 Ni\n0.750000 0.000000 0.500000 Ni\n0.000000 0.827864 0.835148 Sb\n0.500000 0.164852 0.827864 Sb\n0.500000 0.835148 0.172136 Sb\n0.000000 0.172136 0.164852 Sb\n0.000000 0.672136 0.335148 Sb\n0.000000 0.327864 0.664852 Sb\n0.500000 0.664852 0.672136 Sb\n0.500000 0.335148 0.327864 Sb\n0.500000 0.862752 0.402553 O\n0.500000 0.137248 0.597447 O\n0.000000 0.402553 0.137248 O\n0.000000 0.597447 0.862752 O\n0.000000 0.902553 0.362752 O\n0.500000 0.637248 0.902553 O\n0.500000 0.362752 0.097447 O\n0.000000 0.097447 0.637248 O\n0.750000 0.676500 0.176500 O\n0.250000 0.823500 0.676500 O\n0.250000 0.176500 0.323500 O\n0.750000 0.323500 0.823500 O\n0.250000 0.676500 0.176500 O\n0.750000 0.823500 0.676500 O\n0.750000 0.176500 0.323500 O\n0.250000 0.323500 0.823500 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb",
"density": 5.588122841463149,
"density_atomic": 0.06432554904949407,
"volume": 435.2858298722943,
"volume_molar": 9.361973351158461,
"formula_full": "Ni4 Sb8 O16",
"formula_reduced": "Ni(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -180.76743097,
"energy_per_atom": -6.455979677499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.61143097,
"band_gap": 1.7233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.189000Z",
"spacegroup": 135
},
{
"id": "mp-29269",
"created_at": "2022-09-04T14:39:08.950930Z",
"structure_string": "Na4 Sb4 F16\n1.0\n5.707808 0.000000 0.000000\n0.000000 8.162037 0.000000\n0.000000 0.086973 8.635007\nNa Sb F\n4 4 16\ndirect\n0.790143 0.855603 0.334738 Na\n0.290143 0.144397 0.165262 Na\n0.709857 0.855603 0.834738 Na\n0.209857 0.144397 0.665262 Na\n0.289956 0.670214 0.149821 Sb\n0.789956 0.329786 0.350179 Sb\n0.710044 0.329786 0.850179 Sb\n0.210044 0.670214 0.649821 Sb\n0.572758 0.818595 0.087244 F\n0.624133 0.112715 0.325926 F\n0.004449 0.401246 0.704909 F\n0.927242 0.818595 0.587244 F\n0.875867 0.112715 0.825927 F\n0.995551 0.598754 0.295091 F\n0.427242 0.181405 0.912756 F\n0.435270 0.708522 0.357546 F\n0.064730 0.708522 0.857546 F\n0.504449 0.598754 0.795091 F\n0.124133 0.887285 0.174074 F\n0.935270 0.291478 0.142454 F\n0.495551 0.401246 0.204909 F\n0.072758 0.181405 0.412756 F\n0.375867 0.887285 0.674073 F\n0.564730 0.291478 0.642454 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Sb",
"F"
],
"chemical_system": "F-Na-Sb",
"density": 3.6447368023488296,
"density_atomic": 0.05965964059532479,
"volume": 402.28200774445753,
"volume_molar": 10.094161982718889,
"formula_full": "Na4 Sb4 F16",
"formula_reduced": "NaSbF4",
"formula_anonymous": "ABC4",
"energy": -120.41963203,
"energy_per_atom": -5.0174846679166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.02763203,
"band_gap": 4.3132,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.455000Z",
"spacegroup": 14
},
{
"id": "mp-761188",
"created_at": "2022-09-04T14:39:08.954548Z",
"structure_string": "Li4 V12 Co8 O48\n1.0\n8.876105 0.000000 0.000000\n0.000000 8.589747 0.000000\n0.000000 8.526683 12.110688\nLi V Co O\n4 12 8 48\ndirect\n0.216574 0.995671 0.185110 Li\n0.716574 0.004329 0.314890 Li\n0.283426 0.995671 0.685110 Li\n0.783426 0.004329 0.814890 Li\n0.749425 0.537720 0.491552 V\n0.615455 0.259252 0.855629 V\n0.884690 0.971651 0.138691 V\n0.115455 0.740748 0.644371 V\n0.384690 0.028349 0.361309 V\n0.249425 0.462280 0.008448 V\n0.750575 0.537720 0.991552 V\n0.615310 0.971651 0.638691 V\n0.884545 0.259252 0.355629 V\n0.115310 0.028349 0.861309 V\n0.384545 0.740748 0.144371 V\n0.250575 0.462280 0.508448 V\n0.974751 0.366002 0.886303 Co\n0.474751 0.633998 0.613697 Co\n0.027809 0.872200 0.379489 Co\n0.527809 0.127800 0.120511 Co\n0.472191 0.872200 0.879489 Co\n0.972191 0.127800 0.620511 Co\n0.525249 0.366002 0.386303 Co\n0.025249 0.633998 0.113697 Co\n0.110540 0.179413 0.902181 O\n0.340556 0.465972 0.612084 O\n0.118527 0.640960 0.438646 O\n0.421977 0.898950 0.181754 O\n0.629348 0.515775 0.590705 O\n0.814318 0.271834 0.850441 O\n0.562255 0.153775 0.990313 O\n0.011506 0.891901 0.246605 O\n0.706523 0.991867 0.181633 O\n0.833910 0.763556 0.422640 O\n0.524354 0.472397 0.766699 O\n0.024354 0.527603 0.733301 O\n0.443116 0.798257 0.463441 O\n0.943116 0.201743 0.036559 O\n0.333910 0.236444 0.077360 O\n0.206523 0.008133 0.318367 O\n0.062255 0.846225 0.509687 O\n0.314318 0.728166 0.649559 O\n0.129348 0.484225 0.909295 O\n0.511506 0.108099 0.253395 O\n0.840556 0.534028 0.887916 O\n0.610540 0.820587 0.597819 O\n0.921977 0.101050 0.318246 O\n0.618527 0.359040 0.061354 O\n0.381473 0.640960 0.938646 O\n0.078023 0.898950 0.681754 O\n0.389460 0.179413 0.402181 O\n0.159444 0.465972 0.112084 O\n0.488494 0.891901 0.746605 O\n0.870652 0.515775 0.090705 O\n0.685682 0.271834 0.350441 O\n0.937745 0.153775 0.490313 O\n0.793477 0.991867 0.681633 O\n0.666090 0.763556 0.922640 O\n0.056884 0.798257 0.963441 O\n0.556884 0.201743 0.536559 O\n0.975646 0.472397 0.266699 O\n0.475646 0.527603 0.233301 O\n0.166090 0.236444 0.577360 O\n0.293477 0.008133 0.818367 O\n0.988494 0.108099 0.753395 O\n0.437745 0.846225 0.009687 O\n0.185682 0.728166 0.149559 O\n0.370652 0.484225 0.409295 O\n0.578023 0.101050 0.818246 O\n0.881473 0.359040 0.561354 O\n0.659444 0.534028 0.387916 O\n0.889460 0.820587 0.097819 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.3782235946132912,
"density_atomic": 0.07797598636174952,
"volume": 923.361195663169,
"volume_molar": 7.723070961952091,
"formula_full": "Li4 V12 Co8 O48",
"formula_reduced": "LiV3(CoO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -542.72823249,
"energy_per_atom": -7.537892117916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.2482324900001,
"band_gap": 0.2202,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.831000Z",
"spacegroup": 14
},
{
"id": "mp-21875",
"created_at": "2022-09-04T14:39:08.958113Z",
"structure_string": "Y4 Ga1 Co4\n1.0\n2.035770 5.086062 0.000000\n-2.035770 5.086062 0.000000\n0.000000 3.111581 8.366463\nY Ga Co\n4 1 4\ndirect\n0.745305 0.745305 0.660706 Y\n0.254695 0.254695 0.339294 Y\n0.390452 0.390452 0.884314 Y\n0.609548 0.609548 0.115686 Y\n0.500000 0.500000 0.500000 Ga\n0.036962 0.036962 0.646072 Co\n0.963038 0.963038 0.353928 Co\n0.088981 0.088981 0.879261 Co\n0.911019 0.911019 0.120739 Co\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Y",
"density": 6.336075252303832,
"density_atomic": 0.051946974557058524,
"volume": 173.25359324082302,
"volume_molar": 11.592861396355786,
"formula_full": "Y4 Ga1 Co4",
"formula_reduced": "Y4GaCo4",
"formula_anonymous": "AB4C4",
"energy": -60.13902677,
"energy_per_atom": -6.682114085555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.13902677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0336427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.174000Z",
"spacegroup": 12
},
{
"id": "mp-1992",
"created_at": "2022-09-04T14:39:08.958739Z",
"structure_string": "Pu10 Ru6\n1.0\n-5.411437 5.411437 2.834548\n5.411437 -5.411437 2.834548\n5.411437 5.411437 -2.834548\nPu Ru\n10 6\ndirect\n0.718086 0.587956 0.306041 Pu\n0.281914 0.412044 0.693959 Pu\n0.587956 0.281914 0.869870 Pu\n0.412044 0.718086 0.130130 Pu\n0.087956 0.218086 0.306041 Pu\n0.781914 0.087956 0.869870 Pu\n0.218086 0.912044 0.130130 Pu\n0.912044 0.781914 0.693959 Pu\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.147222 0.647222 0.794443 Ru\n0.352779 0.147222 0.500000 Ru\n0.647222 0.852779 0.500000 Ru\n0.852779 0.352779 0.205557 Ru\n0.750000 0.750000 0.000000 Ru\n0.250000 0.250000 0.000000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pu",
"Ru"
],
"chemical_system": "Pu-Ru",
"density": 15.235961088337492,
"density_atomic": 0.04818933821052072,
"volume": 332.0236507524163,
"volume_molar": 12.496832253000818,
"formula_full": "Pu10 Ru6",
"formula_reduced": "Pu5Ru3",
"formula_anonymous": "A3B5",
"energy": -198.24715026,
"energy_per_atom": -12.39044689125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.24715026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0315739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.975000Z",
"spacegroup": 140
},
{
"id": "mp-758623",
"created_at": "2022-09-04T14:39:08.960190Z",
"structure_string": "Li6 Fe1 Ni9 O20\n1.0\n7.556207 -0.037836 -0.061267\n3.098557 6.967614 -0.144625\n-0.059229 -0.162252 6.484017\nLi Fe Ni O\n6 1 9 20\ndirect\n0.100000 0.100000 0.600000 Li\n0.100000 0.600000 0.100000 Li\n0.321228 0.297520 0.795472 Li\n0.332051 0.797315 0.299974 Li\n0.867949 0.402685 0.900026 Li\n0.878772 0.902480 0.404528 Li\n0.600000 0.100000 0.100000 Fe\n0.199769 0.198115 0.202892 Ni\n0.000231 0.001885 0.997108 Ni\n0.197799 0.699356 0.699165 Ni\n0.398378 0.399727 0.405671 Ni\n0.397433 0.897615 0.899273 Ni\n0.600000 0.600000 0.600000 Ni\n0.802567 0.302385 0.300727 Ni\n0.801622 0.800273 0.794329 Ni\n0.002201 0.500644 0.500835 Ni\n0.061130 0.057457 0.284034 O\n0.138870 0.142543 0.915966 O\n0.059004 0.554842 0.772966 O\n0.234128 0.279106 0.489246 O\n0.140996 0.645158 0.427034 O\n0.345785 0.334086 0.125069 O\n0.231946 0.771414 0.973595 O\n0.544242 0.043727 0.833856 O\n0.426574 0.478627 0.678960 O\n0.341407 0.836578 0.627118 O\n0.655758 0.156273 0.366144 O\n0.544068 0.536086 0.334530 O\n0.768378 0.230417 0.026999 O\n0.431622 0.969583 0.173001 O\n0.655932 0.663914 0.865470 O\n0.858593 0.363422 0.572882 O\n0.773426 0.721372 0.521040 O\n0.968054 0.428586 0.226405 O\n0.854215 0.865914 0.074931 O\n0.965872 0.920894 0.710754 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.592317918977803,
"density_atomic": 0.10527444472581769,
"volume": 341.9633330174317,
"volume_molar": 5.720420350527026,
"formula_full": "Li6 Fe1 Ni9 O20",
"formula_reduced": "Li6FeNi9O20",
"formula_anonymous": "AB6C9D20",
"energy": -217.00425785000004,
"energy_per_atom": -6.02789605138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.13925785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.213000Z",
"spacegroup": 2
},
{
"id": "mp-1233935",
"created_at": "2022-09-04T14:39:08.962513Z",
"structure_string": "Ca1 In4 Ge4 O14\n1.0\n-5.272461 -5.272461 -0.228423\n-5.272461 -0.228423 -5.272461\n-0.228423 -5.272461 -5.272461\nCa In Ge O\n1 4 4 14\ndirect\n0.737591 0.737591 0.737591 Ca\n0.460783 0.460783 0.006452 In\n0.460783 0.006452 0.460783 In\n0.006452 0.460783 0.460783 In\n0.491805 0.491805 0.491805 In\n0.006829 0.006829 0.500238 Ge\n0.006829 0.500238 0.006829 Ge\n0.500238 0.006829 0.006829 Ge\n0.012262 0.012262 0.012262 Ge\n0.374111 0.374111 0.374111 O\n0.615348 0.615348 0.615348 O\n0.340420 0.927119 0.927119 O\n0.927155 0.322858 0.322858 O\n0.927119 0.340420 0.927119 O\n0.322858 0.927155 0.322858 O\n0.927119 0.927119 0.340420 O\n0.322858 0.322858 0.927155 O\n0.670696 0.082494 0.082494 O\n0.089388 0.687554 0.687554 O\n0.082494 0.670696 0.082494 O\n0.687554 0.089388 0.687554 O\n0.082494 0.082494 0.670696 O\n0.687554 0.687554 0.089388 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"In",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-In-O",
"density": 6.142393549655608,
"density_atomic": 0.08391132306713783,
"volume": 274.0988839086424,
"volume_molar": 7.176791569811928,
"formula_full": "Ca1 In4 Ge4 O14",
"formula_reduced": "CaIn4(Ge2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -144.10074803999998,
"energy_per_atom": -6.265249914782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.48274804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.953000Z",
"spacegroup": 160
}
]
}