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=-formation_energy_per_atom&page=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12180",
"results": [
{
"id": "mp-725133",
"created_at": "2022-09-04T14:41:10.958115Z",
"structure_string": "Te2 I12 N4\n1.0\n7.798936 0.000000 0.000000\n0.000000 7.856576 0.000000\n0.000000 7.715537 11.367357\nTe I N\n2 12 4\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.997505 0.787254 0.256385 I\n0.502495 0.787254 0.756385 I\n0.002495 0.212746 0.743615 I\n0.497505 0.212746 0.243615 I\n0.694650 0.765103 0.017079 I\n0.805350 0.765103 0.517079 I\n0.305350 0.234897 0.982921 I\n0.194650 0.234897 0.482921 I\n0.780804 0.327037 0.975936 I\n0.719196 0.327037 0.475936 I\n0.219196 0.672963 0.024064 I\n0.280804 0.672963 0.524064 I\n0.537504 0.257987 0.749052 N\n0.962496 0.257987 0.249052 N\n0.462496 0.742013 0.250948 N\n0.037504 0.742013 0.750948 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Te",
"I",
"N"
],
"chemical_system": "I-N-Te",
"density": 4.37259551286964,
"density_atomic": 0.025843083640029157,
"volume": 696.5113084306719,
"volume_molar": 23.302717446118223,
"formula_full": "Te2 I12 N4",
"formula_reduced": "Te(I3N)2",
"formula_anonymous": "AB2C6",
"energy": -41.81481849,
"energy_per_atom": -2.3230454716666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.82281849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3746256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.785000Z",
"spacegroup": 14
},
{
"id": "mp-36875",
"created_at": "2022-09-04T14:41:10.962582Z",
"structure_string": "Na1 Co3 O6\n1.0\n4.793789 0.000000 0.000000\n2.255265 4.764625 0.000000\n1.972219 1.673433 4.696414\nNa Co O\n1 3 6\ndirect\n0.436209 0.169042 0.190936 Na\n0.123934 0.936020 0.001695 Co\n0.727501 0.468176 0.315740 Co\n0.023700 0.681770 0.644133 Co\n0.873851 0.074869 0.381162 O\n0.187587 0.282403 0.848833 O\n0.669430 0.572329 0.642295 O\n0.282567 0.587896 0.309271 O\n0.816217 0.788225 0.991739 O\n0.354004 0.796603 0.653531 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.57880699190811,
"density_atomic": 0.09322362496731086,
"volume": 107.26894607999346,
"volume_molar": 6.459886924705708,
"formula_full": "Na1 Co3 O6",
"formula_reduced": "Na(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -60.30805895,
"energy_per_atom": -6.030805895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.42805895,
"band_gap": 0.1638999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.6639241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.901000Z",
"spacegroup": 1
},
{
"id": "mp-19941",
"created_at": "2022-09-04T14:41:10.967280Z",
"structure_string": "As8 Pb4 S16\n1.0\n3.767098 0.000000 0.000000\n0.000000 9.466764 0.000000\n0.000000 0.000000 18.629563\nAs Pb S\n8 4 16\ndirect\n0.250000 0.837344 0.993817 As\n0.250000 0.337344 0.506183 As\n0.750000 0.162656 0.006183 As\n0.750000 0.662656 0.493817 As\n0.750000 0.500065 0.881627 As\n0.750000 0.000065 0.618373 As\n0.250000 0.499935 0.118373 As\n0.250000 0.999935 0.381627 As\n0.250000 0.156693 0.814333 Pb\n0.250000 0.656693 0.685667 Pb\n0.750000 0.843307 0.185667 Pb\n0.750000 0.343307 0.314333 Pb\n0.250000 0.305273 0.953923 S\n0.250000 0.805273 0.546077 S\n0.750000 0.694727 0.046077 S\n0.750000 0.194727 0.453923 S\n0.750000 0.990743 0.919016 S\n0.750000 0.490743 0.580984 S\n0.250000 0.009257 0.080984 S\n0.250000 0.509257 0.419016 S\n0.250000 0.651784 0.852508 S\n0.250000 0.151784 0.647492 S\n0.750000 0.348216 0.147492 S\n0.750000 0.848216 0.352508 S\n0.250000 0.126990 0.277905 S\n0.250000 0.626990 0.222095 S\n0.750000 0.873010 0.722095 S\n0.750000 0.373010 0.777905 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"As",
"Pb",
"S"
],
"chemical_system": "As-Pb-S",
"density": 4.851891798704308,
"density_atomic": 0.04214508118209198,
"volume": 664.3717182326269,
"volume_molar": 14.289071443428348,
"formula_full": "As8 Pb4 S16",
"formula_reduced": "As2PbS4",
"formula_anonymous": "AB2C4",
"energy": -132.40237013,
"energy_per_atom": -4.728656076071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.35437013000002,
"band_gap": 0.7649999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.146000Z",
"spacegroup": 62
},
{
"id": "mp-19766",
"created_at": "2022-09-04T14:41:10.972741Z",
"structure_string": "Ce3 Sn3 Pd3\n1.0\n3.805450 -6.591233 0.000000\n3.805450 6.591233 0.000000\n0.000000 0.000000 4.191506\nCe Sn Pd\n3 3 3\ndirect\n0.000000 0.586538 0.000000 Ce\n0.413462 0.413462 0.000000 Ce\n0.586538 0.000000 0.000000 Ce\n0.748514 0.748514 0.500000 Sn\n0.000000 0.251486 0.500000 Sn\n0.251486 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Pd"
],
"chemical_system": "Ce-Pd-Sn",
"density": 8.653325663622555,
"density_atomic": 0.042802559266738635,
"volume": 210.267800668494,
"volume_molar": 14.06958103245881,
"formula_full": "Ce3 Sn3 Pd3",
"formula_reduced": "CeSnPd",
"formula_anonymous": "ABC",
"energy": -52.63241612,
"energy_per_atom": -5.848046235555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.63241612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4815126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.691000Z",
"spacegroup": 189
},
{
"id": "mp-1245342",
"created_at": "2022-09-04T14:41:10.978350Z",
"structure_string": "Li2 Lu2 S4 O16\n1.0\n7.414758 0.000000 0.000000\n0.000000 7.410818 0.000000\n0.000000 0.000000 5.905944\nLi Lu S O\n2 2 4 16\ndirect\n0.500000 0.500000 0.008792 Li\n0.000000 0.000000 0.508792 Li\n0.500000 0.500000 0.508919 Lu\n0.000000 0.000000 0.008919 Lu\n0.774495 0.225354 0.508763 S\n0.225505 0.774646 0.508763 S\n0.725505 0.725354 0.008763 S\n0.274495 0.274646 0.008763 S\n0.791620 0.412533 0.592933 O\n0.208380 0.587467 0.592933 O\n0.708380 0.912533 0.092933 O\n0.291620 0.087467 0.092933 O\n0.818396 0.092228 0.694642 O\n0.181604 0.907772 0.694642 O\n0.681604 0.592228 0.194642 O\n0.318397 0.407772 0.194642 O\n0.587287 0.208321 0.424586 O\n0.412713 0.791679 0.424586 O\n0.912713 0.708321 0.924586 O\n0.087287 0.291679 0.924586 O\n0.907462 0.181431 0.322720 O\n0.092538 0.818569 0.322720 O\n0.592538 0.681431 0.822720 O\n0.407462 0.318569 0.822720 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Lu",
"S",
"O"
],
"chemical_system": "Li-Lu-O-S",
"density": 3.8276903065926056,
"density_atomic": 0.07395350943163587,
"volume": 324.52820947173694,
"volume_molar": 8.143143991789854,
"formula_full": "Li2 Lu2 S4 O16",
"formula_reduced": "LiLu(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -165.94498647999998,
"energy_per_atom": -6.914374436666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.95298648,
"band_gap": 5.7573,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.240000Z",
"spacegroup": 118
},
{
"id": "mp-1199825",
"created_at": "2022-09-04T14:41:10.979330Z",
"structure_string": "Eu8 Se16 O64\n1.0\n9.547244 0.000000 0.000000\n0.000000 14.055310 0.000000\n0.000000 0.000000 10.275006\nEu Se O\n8 16 64\ndirect\n0.720953 0.605128 0.452814 Eu\n0.220953 0.894872 0.547186 Eu\n0.279047 0.105128 0.047186 Eu\n0.779047 0.394872 0.952814 Eu\n0.279047 0.394872 0.547186 Eu\n0.779047 0.105128 0.452814 Eu\n0.720953 0.894872 0.952814 Eu\n0.220953 0.605128 0.047186 Eu\n0.315790 0.850050 0.900541 Se\n0.815790 0.649950 0.099459 Se\n0.684210 0.350050 0.599459 Se\n0.184210 0.149950 0.400541 Se\n0.684210 0.149950 0.099459 Se\n0.184210 0.350050 0.900541 Se\n0.315790 0.649950 0.400541 Se\n0.815790 0.850050 0.599459 Se\n0.999805 0.935153 0.220138 Se\n0.499805 0.564847 0.779862 Se\n0.000195 0.435153 0.279862 Se\n0.500195 0.064847 0.720138 Se\n0.000195 0.064847 0.779862 Se\n0.500195 0.435153 0.220138 Se\n0.999805 0.564847 0.720138 Se\n0.499805 0.935153 0.279862 Se\n0.241631 0.776209 0.005921 O\n0.741631 0.723791 0.994079 O\n0.758369 0.276209 0.494079 O\n0.258369 0.223791 0.505921 O\n0.758369 0.223791 0.994079 O\n0.258369 0.276209 0.005921 O\n0.241631 0.723791 0.505921 O\n0.741631 0.776209 0.494079 O\n0.263582 0.819252 0.751478 O\n0.763582 0.680748 0.248522 O\n0.736418 0.319252 0.748522 O\n0.236418 0.180748 0.251478 O\n0.736418 0.180748 0.248522 O\n0.236418 0.319252 0.751478 O\n0.263582 0.680748 0.251478 O\n0.763582 0.819252 0.748522 O\n0.489096 0.843045 0.915735 O\n0.989096 0.656955 0.084265 O\n0.510904 0.343045 0.584265 O\n0.010904 0.156955 0.415735 O\n0.510904 0.156955 0.084265 O\n0.010904 0.343045 0.915735 O\n0.489096 0.656955 0.415735 O\n0.989096 0.843045 0.584265 O\n0.263470 0.961534 0.925244 O\n0.763470 0.538466 0.074756 O\n0.736530 0.461534 0.574756 O\n0.236530 0.038466 0.425244 O\n0.736530 0.038466 0.074756 O\n0.236530 0.461534 0.925244 O\n0.263470 0.538466 0.425244 O\n0.763470 0.961534 0.574756 O\n0.913642 0.872761 0.107848 O\n0.413642 0.627239 0.892152 O\n0.086358 0.372761 0.392152 O\n0.586358 0.127239 0.607848 O\n0.086358 0.127239 0.892152 O\n0.586358 0.372761 0.107848 O\n0.913642 0.627239 0.607848 O\n0.413642 0.872761 0.392152 O\n0.079971 0.026524 0.148370 O\n0.579971 0.473476 0.851630 O\n0.920029 0.526524 0.351630 O\n0.420029 0.973476 0.648370 O\n0.920029 0.973476 0.851630 O\n0.420029 0.526524 0.148370 O\n0.079971 0.473476 0.648370 O\n0.579971 0.026524 0.351630 O\n0.108508 0.864293 0.301730 O\n0.608508 0.635707 0.698270 O\n0.891492 0.364293 0.198270 O\n0.391492 0.135707 0.801730 O\n0.891492 0.135707 0.698270 O\n0.391492 0.364293 0.301730 O\n0.108508 0.635707 0.801730 O\n0.608508 0.864293 0.198270 O\n0.886318 0.977432 0.329951 O\n0.386318 0.522568 0.670049 O\n0.113682 0.477432 0.170049 O\n0.613682 0.022568 0.829951 O\n0.113682 0.022568 0.670049 O\n0.613682 0.477432 0.329951 O\n0.886318 0.522568 0.829951 O\n0.386318 0.977432 0.170049 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Eu",
"Se",
"O"
],
"chemical_system": "Eu-O-Se",
"density": 4.218838159111399,
"density_atomic": 0.06382372346361471,
"volume": 1378.797651161295,
"volume_molar": 9.435583562330336,
"formula_full": "Eu8 Se16 O64",
"formula_reduced": "Eu(SeO4)2",
"formula_anonymous": "AB2C8",
"energy": -586.37408866,
"energy_per_atom": -6.663341916590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.40608866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.7624749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.040000Z",
"spacegroup": 61
},
{
"id": "mp-1210301",
"created_at": "2022-09-04T14:41:10.984303Z",
"structure_string": "Pr4 Ga18 Ru6\n1.0\n3.816768 -6.536873 0.000000\n3.816768 6.536873 0.000000\n0.000000 0.000000 9.898221\nPr Ga Ru\n4 18 6\ndirect\n0.996923 0.668866 0.250000 Pr\n0.003077 0.331134 0.750000 Pr\n0.668866 0.996923 0.250000 Pr\n0.331134 0.003077 0.750000 Pr\n0.127083 0.127083 0.250000 Ga\n0.872917 0.872917 0.750000 Ga\n0.005769 0.335161 0.072205 Ga\n0.994231 0.664839 0.927795 Ga\n0.994231 0.664839 0.572205 Ga\n0.335161 0.005769 0.427795 Ga\n0.005769 0.335161 0.427795 Ga\n0.664839 0.994231 0.572205 Ga\n0.664839 0.994231 0.927795 Ga\n0.335161 0.005769 0.072205 Ga\n0.337471 0.337471 0.555830 Ga\n0.662529 0.662529 0.444170 Ga\n0.662529 0.662529 0.055830 Ga\n0.337471 0.337471 0.944170 Ga\n0.335873 0.544947 0.250000 Ga\n0.664127 0.455053 0.750000 Ga\n0.544947 0.335873 0.250000 Ga\n0.455053 0.664127 0.750000 Ga\n0.672127 0.327873 0.000000 Ru\n0.327873 0.672127 0.000000 Ru\n0.327873 0.672127 0.500000 Ru\n0.672127 0.327873 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Ru"
],
"chemical_system": "Ga-Pr-Ru",
"density": 8.153037835942795,
"density_atomic": 0.05668982020624861,
"volume": 493.91583706087874,
"volume_molar": 10.622966765620845,
"formula_full": "Pr4 Ga18 Ru6",
"formula_reduced": "Pr2(Ga3Ru)3",
"formula_anonymous": "A2B3C9",
"energy": -144.15190145,
"energy_per_atom": -5.148282194642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.15190145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.612000Z",
"spacegroup": 63
},
{
"id": "mp-1104465",
"created_at": "2022-09-04T14:41:10.994964Z",
"structure_string": "Lu3 Ga8 Rh3\n1.0\n-2.095860 4.950240 6.041813\n2.095860 -4.950240 6.041813\n2.095860 4.950240 -6.041813\nLu Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Lu\n0.174787 0.174787 0.000000 Lu\n0.825213 0.825213 0.000000 Lu\n0.660486 0.373046 0.287440 Ga\n0.339514 0.626954 0.712560 Ga\n0.085607 0.373046 0.712560 Ga\n0.914393 0.626954 0.287440 Ga\n0.533218 0.160525 0.372694 Ga\n0.466782 0.839475 0.627306 Ga\n0.787831 0.160525 0.627306 Ga\n0.212169 0.839475 0.372694 Ga\n0.000000 0.500000 0.500000 Rh\n0.205970 0.000000 0.205970 Rh\n0.794030 0.000000 0.794030 Rh\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Rh"
],
"chemical_system": "Ga-Lu-Rh",
"density": 9.214796947947093,
"density_atomic": 0.055835735436785196,
"volume": 250.73548132719043,
"volume_molar": 10.785459729133516,
"formula_full": "Lu3 Ga8 Rh3",
"formula_reduced": "Lu3Ga8Rh3",
"formula_anonymous": "A3B3C8",
"energy": -69.27784594,
"energy_per_atom": -4.948417567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.27784594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.428000Z",
"spacegroup": 71
},
{
"id": "mp-7331",
"created_at": "2022-09-04T14:41:10.996532Z",
"structure_string": "Cs2 Mg1 Fe1 C6 N6\n1.0\n0.000000 5.237456 5.237456\n5.237456 0.000000 5.237456\n5.237456 5.237456 0.000000\nCs Mg Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.820264 0.179736 0.820264 C\n0.179736 0.820264 0.820264 C\n0.179736 0.820264 0.179736 C\n0.820264 0.820264 0.179736 C\n0.820264 0.179736 0.179736 C\n0.179736 0.179736 0.820264 C\n0.707551 0.707551 0.292449 N\n0.292449 0.707551 0.292449 N\n0.292449 0.707551 0.707551 N\n0.707551 0.292449 0.707551 N\n0.707551 0.292449 0.292449 N\n0.292449 0.292449 0.707551 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-Mg-N",
"density": 2.9014704311572466,
"density_atomic": 0.0556837948249238,
"volume": 287.3367386383386,
"volume_molar": 10.814889284996287,
"formula_full": "Cs2 Mg1 Fe1 C6 N6",
"formula_reduced": "Cs2MgFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -124.6453214,
"energy_per_atom": -7.7903325875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.4793214,
"band_gap": 4.1775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.875000Z",
"spacegroup": 225
},
{
"id": "mp-1174393",
"created_at": "2022-09-04T14:41:11.010723Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.185928 0.000000 0.000000\n-1.940510 5.566790 0.000000\n-0.655373 -0.520467 8.547051\nLi Mn Co O\n8 2 4 14\ndirect\n0.422995 0.852868 0.358612 Li\n0.285436 0.571520 0.071200 Li\n0.858536 0.715748 0.214838 Li\n0.714564 0.428480 0.928800 Li\n0.141464 0.284252 0.785162 Li\n0.577005 0.147132 0.641388 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.571564 0.644268 0.643961 Mn\n0.428436 0.355732 0.356039 Mn\n0.285336 0.069961 0.070853 Co\n0.142605 0.785341 0.785565 Co\n0.857395 0.214659 0.214435 Co\n0.714664 0.930039 0.929147 Co\n0.686117 0.666236 0.433740 O\n0.550178 0.378761 0.146990 O\n0.151207 0.501479 0.287329 O\n0.978682 0.231959 0.006310 O\n0.406599 0.088845 0.865216 O\n0.837521 0.954953 0.719417 O\n0.301897 0.803601 0.590756 O\n0.162479 0.045047 0.280583 O\n0.021318 0.768041 0.993690 O\n0.593401 0.911155 0.134784 O\n0.449822 0.621239 0.853010 O\n0.848793 0.498521 0.712671 O\n0.313883 0.333764 0.566260 O\n0.698103 0.196399 0.409244 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.20698301938581,
"density_atomic": 0.11347767122811404,
"volume": 246.74457712226132,
"volume_molar": 5.306894911417619,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.77340362,
"energy_per_atom": -6.563335843571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.26740362,
"band_gap": 0.9846000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.092000Z",
"spacegroup": 2
},
{
"id": "mp-1112144",
"created_at": "2022-09-04T14:41:11.016581Z",
"structure_string": "Cs2 Na1 Pr1 I6\n1.0\n0.000000 6.292482 6.292482\n6.292482 0.000000 6.292482\n6.292482 6.292482 0.000000\nCs Na Pr I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.751351 0.248649 0.248649 I\n0.248649 0.248649 0.751351 I\n0.248649 0.751351 0.751351 I\n0.248649 0.751351 0.248649 I\n0.751351 0.248649 0.751351 I\n0.751351 0.751351 0.248649 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Pr",
"I"
],
"chemical_system": "Cs-I-Na-Pr",
"density": 3.9693024690124297,
"density_atomic": 0.02006799844210755,
"volume": 498.30579909840753,
"volume_molar": 30.008676636948913,
"formula_full": "Cs2 Na1 Pr1 I6",
"formula_reduced": "Cs2NaPrI6",
"formula_anonymous": "ABC2D6",
"energy": -33.91014859,
"energy_per_atom": -3.3910148589999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.63614859,
"band_gap": 3.1147,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.094000Z",
"spacegroup": 225
},
{
"id": "mp-643658",
"created_at": "2022-09-04T14:41:11.017548Z",
"structure_string": "Na3 Mg1 P2 H1 O8\n1.0\n5.224445 0.000000 0.000000\n-2.448807 4.683330 0.000000\n-0.209587 -0.167641 6.890019\nNa Mg P H O\n3 1 2 1 8\ndirect\n0.663803 0.300030 0.791349 Na\n0.336197 0.699970 0.208651 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mg\n0.661138 0.353350 0.244138 P\n0.338862 0.646650 0.755862 P\n0.000000 0.500000 0.500000 H\n0.787198 0.214974 0.104934 O\n0.212802 0.785026 0.895066 O\n0.787355 0.678246 0.208569 O\n0.212645 0.321754 0.791431 O\n0.755152 0.318904 0.459321 O\n0.244848 0.681096 0.540679 O\n0.672648 0.796120 0.774089 O\n0.327352 0.203880 0.225911 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.799600021139154,
"density_atomic": 0.08897662279116761,
"volume": 168.58360690094653,
"volume_molar": 6.768228070573382,
"formula_full": "Na3 Mg1 P2 H1 O8",
"formula_reduced": "Na3MgP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy": -98.51463753,
"energy_per_atom": -6.567642502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.01863753,
"band_gap": 4.572,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.883000Z",
"spacegroup": 2
}
]
}