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&page=12121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12119",
"results": [
{
"id": "mp-1028401",
"created_at": "2022-09-04T14:45:33.419499Z",
"structure_string": "Ce1 Mg14 V1\n1.0\n6.486813 0.256205 0.000000\n-3.021526 5.233437 0.000000\n0.000000 0.000000 10.380614\nCe Mg V\n1 14 1\ndirect\n0.145008 0.822503 0.125000 Ce\n0.157685 0.328842 0.625000 Mg\n0.164301 0.832150 0.625000 Mg\n0.645098 0.326141 0.125000 Mg\n0.659391 0.327301 0.625000 Mg\n0.645098 0.818956 0.125000 Mg\n0.659391 0.832089 0.625000 Mg\n0.342020 0.175589 0.375141 Mg\n0.342020 0.175589 0.874859 Mg\n0.342020 0.666431 0.375141 Mg\n0.342020 0.666431 0.874859 Mg\n0.857645 0.178823 0.358262 Mg\n0.857645 0.178823 0.891738 Mg\n0.836997 0.668499 0.386220 Mg\n0.836997 0.668499 0.863780 Mg\n0.166664 0.333332 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"V"
],
"chemical_system": "Ce-Mg-V",
"density": 2.4478110889528923,
"density_atomic": 0.04439013734213237,
"volume": 360.4404256891945,
"volume_molar": 13.566393619341559,
"formula_full": "Ce1 Mg14 V1",
"formula_reduced": "CeMg14V",
"formula_anonymous": "ABC14",
"energy": -35.41848665,
"energy_per_atom": -2.213655415625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.41848665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1631354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.430000Z",
"spacegroup": 38
},
{
"id": "mp-775177",
"created_at": "2022-09-04T14:45:33.509676Z",
"structure_string": "Co3 Cu1 P4 O16\n1.0\n5.828110 0.000000 0.000000\n0.000000 4.788190 0.000000\n0.000000 0.041776 9.834355\nCo Cu P O\n3 1 4 16\ndirect\n0.000000 0.055147 0.279150 Co\n0.000000 0.440538 0.780771 Co\n0.500000 0.551289 0.220345 Co\n0.500000 0.938724 0.719546 Cu\n0.500000 0.081872 0.406263 P\n0.500000 0.420904 0.902533 P\n0.000000 0.586709 0.092769 P\n0.000000 0.909801 0.598189 P\n0.500000 0.162461 0.557007 O\n0.295491 0.232246 0.329107 O\n0.704509 0.232246 0.329107 O\n0.000000 0.228137 0.615398 O\n0.000000 0.270382 0.111999 O\n0.292014 0.278381 0.828492 O\n0.707986 0.278381 0.828492 O\n0.500000 0.339229 0.053712 O\n0.000000 0.667821 0.941871 O\n0.793467 0.732473 0.169637 O\n0.206533 0.732473 0.169637 O\n0.500000 0.741583 0.888939 O\n0.500000 0.766255 0.387613 O\n0.796391 0.756009 0.671727 O\n0.203609 0.756009 0.671727 O\n0.000000 0.840930 0.445970 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-O-P",
"density": 3.7528187769829455,
"density_atomic": 0.08745129499344773,
"volume": 274.43847460232803,
"volume_molar": 6.886279683395435,
"formula_full": "Co3 Cu1 P4 O16",
"formula_reduced": "Co3Cu(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -173.53725025,
"energy_per_atom": -7.230718760416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.63125025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9792673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.077000Z",
"spacegroup": 6
},
{
"id": "mp-761849",
"created_at": "2022-09-04T14:45:33.524169Z",
"structure_string": "Na5 Li3 Ti5 O14\n1.0\n5.228107 0.000000 0.000000\n-0.933553 -6.975315 0.000000\n-1.668424 0.003949 -8.021162\nNa Li Ti O\n5 3 5 14\ndirect\n0.649250 0.293278 0.799548 Na\n0.071897 0.136345 0.639919 Na\n0.510244 0.002369 0.494190 Na\n0.904603 0.856805 0.358156 Na\n0.356927 0.729540 0.220694 Na\n0.225947 0.436316 0.938402 Li\n0.860575 0.704821 0.714436 Li\n0.778282 0.570296 0.066178 Li\n0.005838 0.991785 0.997584 Ti\n0.438305 0.859596 0.869862 Ti\n0.288188 0.576307 0.589749 Ti\n0.705538 0.425301 0.415546 Ti\n0.132279 0.283802 0.265402 Ti\n0.117403 0.746586 0.958867 O\n0.299853 0.092932 0.895868 O\n0.494219 0.581388 0.811858 O\n0.743015 0.984285 0.784555 O\n0.209752 0.824458 0.625413 O\n0.973887 0.448406 0.649718 O\n0.399675 0.312967 0.511781 O\n0.595408 0.675714 0.484093 O\n0.025220 0.545854 0.334280 O\n0.842346 0.188977 0.382217 O\n0.197353 0.028615 0.230700 O\n0.463636 0.425855 0.206265 O\n0.688202 0.845136 0.071040 O\n0.954060 0.281674 0.043955 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.40096146346748,
"density_atomic": 0.09230350322674341,
"volume": 292.5132747526878,
"volume_molar": 6.524281906404592,
"formula_full": "Na5 Li3 Ti5 O14",
"formula_reduced": "Na5Li3Ti5O14",
"formula_anonymous": "A3B5C5D14",
"energy": -199.17688273,
"energy_per_atom": -7.376921582592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.55888273,
"band_gap": 2.7429999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.537000Z",
"spacegroup": 1
},
{
"id": "mp-1197581",
"created_at": "2022-09-04T14:45:33.651062Z",
"structure_string": "Na40 B8 S32 O128\n1.0\n10.970310 0.000000 0.000000\n0.000000 14.121834 0.000000\n0.000000 0.000000 18.530322\nNa B S O\n40 8 32 128\ndirect\n0.023989 0.132216 0.590163 Na\n0.976011 0.867784 0.090163 Na\n0.476011 0.132216 0.090163 Na\n0.523989 0.867784 0.590163 Na\n0.227887 0.627237 0.830619 Na\n0.772113 0.372763 0.330619 Na\n0.272113 0.627237 0.330619 Na\n0.727887 0.372763 0.830619 Na\n0.260912 0.371270 0.854751 Na\n0.739088 0.628730 0.354751 Na\n0.239088 0.371270 0.354751 Na\n0.760912 0.628730 0.854751 Na\n0.229003 0.135019 0.887420 Na\n0.770997 0.864981 0.387420 Na\n0.270997 0.135019 0.387420 Na\n0.729003 0.864981 0.887420 Na\n0.693209 0.138823 0.875459 Na\n0.306791 0.861177 0.375459 Na\n0.806791 0.138823 0.375459 Na\n0.193209 0.861177 0.875459 Na\n0.769374 0.269696 0.537156 Na\n0.230626 0.730304 0.037156 Na\n0.730626 0.269696 0.037156 Na\n0.269374 0.730304 0.537156 Na\n0.003010 0.239851 0.780238 Na\n0.996990 0.760149 0.280238 Na\n0.496990 0.239851 0.280238 Na\n0.503010 0.760149 0.780238 Na\n0.503020 0.128710 0.585370 Na\n0.496980 0.871290 0.085370 Na\n0.996980 0.128710 0.085370 Na\n0.003020 0.871290 0.585370 Na\n0.013937 0.646302 0.635660 Na\n0.986063 0.353698 0.135660 Na\n0.486063 0.646302 0.135660 Na\n0.513937 0.353698 0.635660 Na\n0.089150 0.374835 0.624620 Na\n0.910850 0.625165 0.124620 Na\n0.410850 0.374835 0.124620 Na\n0.589150 0.625165 0.624620 Na\n0.039063 0.502557 0.938311 B\n0.960937 0.497443 0.438311 B\n0.460937 0.502557 0.438311 B\n0.539063 0.497443 0.938311 B\n0.815146 0.001648 0.693659 B\n0.184854 0.998352 0.193659 B\n0.684854 0.001648 0.193659 B\n0.315146 0.998352 0.693659 B\n0.977896 0.312333 0.945789 S\n0.022104 0.687667 0.445789 S\n0.522104 0.312333 0.445789 S\n0.477896 0.687667 0.945789 S\n0.986244 0.692725 0.952569 S\n0.013756 0.307275 0.452569 S\n0.513756 0.692725 0.452569 S\n0.486244 0.307275 0.952569 S\n0.007599 0.492794 0.789018 S\n0.992401 0.507206 0.289018 S\n0.492401 0.492794 0.289018 S\n0.507599 0.507206 0.789018 S\n0.171179 0.500958 0.064093 S\n0.828821 0.499042 0.564093 S\n0.328821 0.500958 0.564093 S\n0.671179 0.499042 0.064093 S\n0.948669 0.007800 0.818938 S\n0.051331 0.992200 0.318938 S\n0.551331 0.007800 0.318938 S\n0.448669 0.992200 0.818938 S\n0.755383 0.189331 0.697367 S\n0.244617 0.810669 0.197367 S\n0.744617 0.189331 0.197367 S\n0.255383 0.810669 0.697367 S\n0.760106 0.809933 0.704580 S\n0.239894 0.190067 0.204580 S\n0.739894 0.809933 0.204580 S\n0.260106 0.190067 0.704580 S\n0.779995 0.008155 0.543956 S\n0.220005 0.991845 0.043956 S\n0.720005 0.008155 0.043956 S\n0.279995 0.991845 0.543956 S\n0.967056 0.270930 0.018305 O\n0.032944 0.729070 0.518305 O\n0.532944 0.270930 0.518305 O\n0.467056 0.729070 0.018305 O\n0.873448 0.285280 0.900165 O\n0.126552 0.714720 0.400165 O\n0.626552 0.285280 0.400165 O\n0.373448 0.714720 0.900165 O\n0.094581 0.293005 0.910075 O\n0.905419 0.706995 0.410075 O\n0.405419 0.293005 0.410075 O\n0.594581 0.706995 0.910075 O\n0.879454 0.738547 0.922082 O\n0.120546 0.261453 0.422082 O\n0.620546 0.738547 0.422082 O\n0.379454 0.261453 0.922082 O\n0.004093 0.714364 0.029920 O\n0.995907 0.285636 0.529920 O\n0.495907 0.714364 0.529920 O\n0.504093 0.285636 0.029920 O\n0.100814 0.709935 0.912996 O\n0.899186 0.290065 0.412996 O\n0.399186 0.709935 0.412996 O\n0.600814 0.290065 0.912996 O\n0.051635 0.575942 0.749824 O\n0.948365 0.424058 0.249824 O\n0.448365 0.575942 0.249824 O\n0.551635 0.424058 0.749824 O\n0.877621 0.496866 0.807685 O\n0.122379 0.503134 0.307685 O\n0.622379 0.496866 0.307685 O\n0.377621 0.503134 0.807685 O\n0.042954 0.402604 0.755350 O\n0.957046 0.597396 0.255350 O\n0.457046 0.402604 0.255350 O\n0.542954 0.597396 0.755350 O\n0.253852 0.578585 0.082319 O\n0.746148 0.421415 0.582319 O\n0.246148 0.578585 0.582319 O\n0.753852 0.421415 0.082319 O\n0.050067 0.509109 0.097780 O\n0.949933 0.490891 0.597780 O\n0.449933 0.509109 0.597780 O\n0.550067 0.490891 0.097780 O\n0.222925 0.406922 0.075537 O\n0.777075 0.593078 0.575537 O\n0.277075 0.406922 0.575537 O\n0.722925 0.593078 0.075537 O\n0.826653 0.012580 0.852314 O\n0.173347 0.987420 0.352314 O\n0.673347 0.012580 0.352314 O\n0.326653 0.987420 0.852314 O\n0.021397 0.093367 0.832122 O\n0.978603 0.906633 0.332122 O\n0.478603 0.093367 0.332122 O\n0.521397 0.906633 0.832122 O\n0.011953 0.920390 0.836030 O\n0.988047 0.079610 0.336030 O\n0.488047 0.920390 0.336030 O\n0.511953 0.079610 0.836030 O\n0.659802 0.222964 0.648173 O\n0.340198 0.777036 0.148173 O\n0.840198 0.222964 0.148173 O\n0.159802 0.777036 0.648173 O\n0.878307 0.203625 0.667008 O\n0.121693 0.796375 0.167008 O\n0.621693 0.203625 0.167008 O\n0.378307 0.796375 0.667008 O\n0.746999 0.229916 0.770118 O\n0.253001 0.770084 0.270118 O\n0.753001 0.229916 0.270118 O\n0.246999 0.770084 0.770118 O\n0.654699 0.777405 0.661608 O\n0.345301 0.222595 0.161608 O\n0.845301 0.777405 0.161608 O\n0.154699 0.222595 0.661608 O\n0.877669 0.791855 0.670226 O\n0.122331 0.208146 0.170226 O\n0.622331 0.791855 0.170226 O\n0.377669 0.208146 0.670226 O\n0.750827 0.773109 0.778686 O\n0.249173 0.226891 0.278686 O\n0.749173 0.773109 0.278686 O\n0.250827 0.226891 0.778686 O\n0.650037 0.001462 0.562394 O\n0.349963 0.998538 0.062394 O\n0.849963 0.001462 0.062394 O\n0.150037 0.998538 0.562394 O\n0.825476 0.928286 0.501611 O\n0.174524 0.071714 0.001611 O\n0.674524 0.928286 0.001611 O\n0.325476 0.071714 0.501611 O\n0.812858 0.101078 0.513204 O\n0.187142 0.898922 0.013204 O\n0.687142 0.101078 0.013204 O\n0.312858 0.898922 0.513204 O\n0.954103 0.583998 0.946379 O\n0.045897 0.416002 0.446379 O\n0.545897 0.583998 0.446379 O\n0.454103 0.416002 0.946379 O\n0.962950 0.421404 0.958434 O\n0.037050 0.578596 0.458434 O\n0.537050 0.421404 0.458434 O\n0.462950 0.578596 0.958434 O\n0.152708 0.512299 0.978759 O\n0.847292 0.487701 0.478759 O\n0.347292 0.512299 0.478759 O\n0.652708 0.487701 0.978759 O\n0.086253 0.495624 0.862047 O\n0.913747 0.504376 0.362047 O\n0.413747 0.495624 0.362047 O\n0.586253 0.504376 0.862047 O\n0.738643 0.919423 0.710999 O\n0.261357 0.080577 0.210999 O\n0.761357 0.919423 0.210999 O\n0.238643 0.080577 0.710999 O\n0.929669 0.007669 0.733317 O\n0.070331 0.992331 0.233317 O\n0.570331 0.007669 0.233317 O\n0.429669 0.992331 0.733317 O\n0.729992 0.081323 0.706499 O\n0.270008 0.918677 0.206499 O\n0.770008 0.081323 0.206499 O\n0.229992 0.918677 0.706499 O\n0.859490 0.000961 0.616319 O\n0.140510 0.999039 0.116319 O\n0.640510 0.000961 0.116319 O\n0.359490 0.999039 0.616319 O\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Na",
"B",
"S",
"O"
],
"chemical_system": "B-Na-O-S",
"density": 2.360070723752832,
"density_atomic": 0.07245533465022594,
"volume": 2870.7341012791994,
"volume_molar": 8.31152155886319,
"formula_full": "Na40 B8 S32 O128",
"formula_reduced": "Na5B(SO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -1325.17085892,
"energy_per_atom": -6.3710137448076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1237.23485892,
"band_gap": 5.1322,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.352000Z",
"spacegroup": 29
},
{
"id": "mp-24625",
"created_at": "2022-09-04T14:45:33.660743Z",
"structure_string": "K8 H8 C8 N16\n1.0\n7.195621 0.000000 0.000000\n0.000000 9.135554 0.000000\n0.000000 0.000000 9.171496\nK H C N\n8 8 8 16\ndirect\n0.740679 0.103888 0.511057 K\n0.240679 0.396112 0.488943 K\n0.259321 0.603888 0.988943 K\n0.759321 0.896112 0.011057 K\n0.515355 0.250980 0.144832 K\n0.015355 0.249020 0.855168 K\n0.484645 0.750980 0.355168 K\n0.984645 0.749020 0.644832 K\n0.071556 0.555412 0.256876 H\n0.571556 0.944588 0.743124 H\n0.928444 0.055412 0.243124 H\n0.428444 0.444588 0.756876 H\n0.826045 0.468431 0.677619 H\n0.326045 0.031569 0.322381 H\n0.173955 0.968431 0.822381 H\n0.673955 0.531569 0.177619 H\n0.774930 0.556289 0.980992 C\n0.274930 0.943711 0.019008 C\n0.225070 0.056289 0.519008 C\n0.725070 0.443711 0.480992 C\n0.522616 0.250555 0.808597 C\n0.022616 0.249445 0.191403 C\n0.477384 0.750555 0.691403 C\n0.977384 0.749445 0.308597 C\n0.642052 0.566033 0.073421 N\n0.142052 0.933967 0.926579 N\n0.357948 0.066033 0.426579 N\n0.857948 0.433967 0.573421 N\n0.889405 0.554778 0.885432 N\n0.389405 0.945222 0.114568 N\n0.110595 0.054778 0.614568 N\n0.610595 0.445222 0.385432 N\n0.389511 0.342214 0.793072 N\n0.889511 0.157786 0.206928 N\n0.610489 0.842214 0.706928 N\n0.110489 0.657786 0.293072 N\n0.635668 0.155769 0.829785 N\n0.135668 0.344231 0.170215 N\n0.364332 0.655769 0.670215 N\n0.864332 0.844231 0.329785 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"H",
"C",
"N"
],
"chemical_system": "C-H-K-N",
"density": 1.7656016228057259,
"density_atomic": 0.06634628969685478,
"volume": 602.8973162292185,
"volume_molar": 9.076831255396465,
"formula_full": "K8 H8 C8 N16",
"formula_reduced": "KHCN2",
"formula_anonymous": "ABCD2",
"energy": -261.74238824,
"energy_per_atom": -6.543559706000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.96638824,
"band_gap": 3.8763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.315000Z",
"spacegroup": 19
},
{
"id": "mp-1177894",
"created_at": "2022-09-04T14:45:33.800510Z",
"structure_string": "Li2 Mn1 Ni1 O4\n1.0\n-2.026489 2.026489 4.310746\n2.026489 -2.026489 4.310746\n2.026489 2.026489 -4.310746\nLi Mn Ni O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.526196 0.026196 0.500000 O\n0.239455 0.239455 0.000000 O\n0.973804 0.473804 0.500000 O\n0.760545 0.760545 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.490989057997671,
"density_atomic": 0.11297674562102912,
"volume": 70.81103244764475,
"volume_molar": 5.33042505950805,
"formula_full": "Li2 Mn1 Ni1 O4",
"formula_reduced": "Li2MnNiO4",
"formula_anonymous": "ABC2D4",
"energy": -53.46672848,
"energy_per_atom": -6.68334106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.50972848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9934598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.534000Z",
"spacegroup": 119
},
{
"id": "mp-541510",
"created_at": "2022-09-04T14:45:33.333896Z",
"structure_string": "W4 Se34 Cl24\n1.0\n11.933549 0.000000 0.000000\n-2.281596 13.588099 0.000000\n-2.378170 -5.573564 12.541086\nW Se Cl\n4 34 24\ndirect\n0.685575 0.270781 0.479110 W\n0.314425 0.729219 0.520890 W\n0.833815 0.716410 0.999906 W\n0.166185 0.283590 0.000094 W\n0.477796 0.832201 0.985388 Se\n0.522204 0.167799 0.014612 Se\n0.319457 0.906822 0.965104 Se\n0.680543 0.093178 0.034896 Se\n0.325464 0.020493 0.144042 Se\n0.674536 0.979507 0.855958 Se\n0.263440 0.900209 0.217492 Se\n0.736560 0.099791 0.782508 Se\n0.443369 0.846237 0.251708 Se\n0.556631 0.153763 0.748292 Se\n0.384568 0.665216 0.152878 Se\n0.615432 0.334784 0.847122 Se\n0.389819 0.648609 0.964425 Se\n0.610181 0.351391 0.035575 Se\n0.181863 0.627506 0.919655 Se\n0.818137 0.372494 0.080345 Se\n0.150658 0.587048 0.735839 Se\n0.849342 0.412952 0.264161 Se\n0.117413 0.398615 0.656787 Se\n0.882587 0.601385 0.343213 Se\n0.310413 0.376086 0.649557 Se\n0.689587 0.623914 0.350443 Se\n0.253978 0.192439 0.657749 Se\n0.746022 0.807561 0.342251 Se\n0.235303 0.071140 0.488418 Se\n0.764697 0.928860 0.511582 Se\n0.035510 0.048437 0.399637 Se\n0.964490 0.951563 0.600363 Se\n0.068108 0.119653 0.275122 Se\n0.931892 0.880347 0.724878 Se\n0.126403 0.309734 0.375726 Se\n0.873597 0.690266 0.624274 Se\n0.319766 0.339331 0.464964 Se\n0.680234 0.660669 0.535036 Se\n0.840824 0.417284 0.505959 Cl\n0.159176 0.582716 0.494041 Cl\n0.611150 0.386493 0.611220 Cl\n0.388850 0.613507 0.388780 Cl\n0.535772 0.124189 0.453830 Cl\n0.464228 0.875811 0.546170 Cl\n0.757312 0.157438 0.346163 Cl\n0.242688 0.842562 0.653837 Cl\n0.569291 0.310151 0.352236 Cl\n0.430709 0.689849 0.647764 Cl\n0.805947 0.239686 0.610521 Cl\n0.194053 0.760314 0.389479 Cl\n0.785874 0.872325 0.109097 Cl\n0.214126 0.127675 0.890903 Cl\n0.966768 0.725708 0.147216 Cl\n0.033232 0.274292 0.852784 Cl\n0.882755 0.561576 0.893867 Cl\n0.117245 0.438424 0.106133 Cl\n0.692122 0.701570 0.853935 Cl\n0.307878 0.298430 0.146065 Cl\n0.682736 0.610450 0.040117 Cl\n0.317264 0.389550 0.959883 Cl\n0.975732 0.823948 0.960624 Cl\n0.024268 0.176052 0.039376 Cl\n",
"nsites": 62,
"nelements": 3,
"elements": [
"W",
"Se",
"Cl"
],
"chemical_system": "Cl-Se-W",
"density": 3.487403378796472,
"density_atomic": 0.030487949780717366,
"volume": 2033.590334736545,
"volume_molar": 19.75252781283708,
"formula_full": "W4 Se34 Cl24",
"formula_reduced": "W2Se17Cl12",
"formula_anonymous": "A2B12C17",
"energy": -253.21791926,
"energy_per_atom": -4.084159988064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.48191926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9016384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.125000Z",
"spacegroup": 2
},
{
"id": "mp-729933",
"created_at": "2022-09-04T14:45:33.373039Z",
"structure_string": "C4 O4\n1.0\n4.171148 0.000000 0.000000\n0.000000 6.298829 0.000000\n0.000000 0.000000 7.948846\nC O\n4 4\ndirect\n0.547937 0.496293 0.602332 C\n0.047937 0.003707 0.397668 C\n0.452063 0.996293 0.897668 C\n0.952063 0.503707 0.102332 C\n0.939250 0.968270 0.526716 O\n0.439250 0.531730 0.473284 O\n0.060750 0.468270 0.973284 O\n0.560750 0.031730 0.026716 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 0.8908493080538127,
"density_atomic": 0.03830632472502867,
"volume": 208.84279704267587,
"volume_molar": 15.721009006288824,
"formula_full": "C4 O4",
"formula_reduced": "CO",
"formula_anonymous": "AB",
"energy": -61.96954308,
"energy_per_atom": -7.746192885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.22154308,
"band_gap": 5.7126,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.324000Z",
"spacegroup": 19
},
{
"id": "mp-1047440",
"created_at": "2022-09-04T14:45:33.418975Z",
"structure_string": "Ca4 Y2 V2 O10\n1.0\n-2.749213 2.858959 8.006452\n2.749213 -2.858959 8.006452\n2.749213 2.858959 -8.006452\nCa Y V O\n4 2 2 10\ndirect\n0.430066 0.908696 0.537698 Ca\n0.129002 0.607632 0.537698 Ca\n0.569934 0.107632 0.478630 Ca\n0.870998 0.408696 0.478630 Ca\n0.795031 0.791673 0.086704 Y\n0.204969 0.291673 0.996642 Y\n0.500000 0.482818 0.982818 V\n0.000000 0.982818 0.982818 V\n0.833013 0.193539 0.526552 O\n0.166987 0.693539 0.360526 O\n0.452107 0.321487 0.032443 O\n0.547893 0.580335 0.869380 O\n0.789045 0.821487 0.869380 O\n0.210955 0.080335 0.032443 O\n0.770226 0.252246 0.984711 O\n0.229774 0.214485 0.482020 O\n0.232465 0.714485 0.984711 O\n0.767535 0.752246 0.482020 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Y",
"V",
"O"
],
"chemical_system": "Ca-O-V-Y",
"density": 3.958078860195266,
"density_atomic": 0.07150824070425968,
"volume": 251.7192399466731,
"volume_molar": 8.42160386088378,
"formula_full": "Ca4 Y2 V2 O10",
"formula_reduced": "Ca2YVO5",
"formula_anonymous": "ABC2D5",
"energy": -145.94218279,
"energy_per_atom": -8.107899043888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.67218279,
"band_gap": 1.6137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9883638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.105000Z",
"spacegroup": 46
},
{
"id": "mp-865338",
"created_at": "2022-09-04T14:45:33.475680Z",
"structure_string": "Tm2 Zn1 Pt1\n1.0\n0.000000 3.476935 3.476935\n3.476935 0.000000 3.476935\n3.476935 3.476935 0.000000\nTm Zn Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Zn",
"Pt"
],
"chemical_system": "Pt-Tm-Zn",
"density": 11.81933305124868,
"density_atomic": 0.04758173569982994,
"volume": 84.06586983783141,
"volume_molar": 12.656412531881479,
"formula_full": "Tm2 Zn1 Pt1",
"formula_reduced": "Tm2ZnPt",
"formula_anonymous": "ABC2",
"energy": -19.63051764,
"energy_per_atom": -4.90762941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.63051764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.346000Z",
"spacegroup": 225
},
{
"id": "mp-1178212",
"created_at": "2022-09-04T14:45:33.480046Z",
"structure_string": "Fe4 Sn4 O12\n1.0\n-2.524700 1.701636 4.469636\n2.530472 -7.769945 4.560265\n3.307850 1.595547 4.403013\nFe Sn O\n4 4 12\ndirect\n0.459772 0.820461 0.075943 Fe\n0.040265 0.679533 0.924036 Fe\n0.958156 0.320001 0.077001 Fe\n0.541887 0.179845 0.923169 Fe\n0.776053 0.924764 0.448715 Sn\n0.275010 0.424727 0.449974 Sn\n0.723962 0.575175 0.551209 Sn\n0.224936 0.075291 0.550105 Sn\n0.063785 0.119829 0.257646 O\n0.562538 0.619569 0.258299 O\n0.436266 0.380210 0.742367 O\n0.937431 0.880536 0.741624 O\n0.026056 0.481488 0.255301 O\n0.527620 0.981883 0.253253 O\n0.473847 0.018404 0.744881 O\n0.972411 0.518210 0.746774 O\n0.990626 0.221338 0.739097 O\n0.490636 0.721845 0.738810 O\n0.509358 0.278706 0.260963 O\n0.009379 0.778184 0.260831 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-O-Sn",
"density": 6.049003726586849,
"density_atomic": 0.08184099781953098,
"volume": 244.37629712314055,
"volume_molar": 7.358342298415677,
"formula_full": "Fe4 Sn4 O12",
"formula_reduced": "FeSnO3",
"formula_anonymous": "ABC3",
"energy": -146.47014956,
"energy_per_atom": -7.323507478000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.20214956,
"band_gap": 0.8620000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0017919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.483000Z",
"spacegroup": 2
},
{
"id": "mp-859119",
"created_at": "2022-09-04T14:45:33.518805Z",
"structure_string": "Li4 Ni1 P6 O18\n1.0\n7.305818 0.000000 0.000000\n-3.086653 6.799749 0.000000\n-1.254925 -2.839750 6.939702\nLi Ni P O\n4 1 6 18\ndirect\n0.640310 0.460722 0.857448 Li\n0.522907 0.987620 0.454690 Li\n0.371967 0.557528 0.158512 Li\n0.771373 0.927210 0.114279 Li\n0.225045 0.077371 0.840947 Ni\n0.970796 0.302796 0.766116 P\n0.328743 0.682317 0.793461 P\n0.219765 0.275117 0.514600 P\n0.791731 0.732404 0.498856 P\n0.661488 0.314512 0.218121 P\n0.014793 0.687533 0.219100 P\n0.099182 0.267689 0.919360 O\n0.491425 0.683469 0.944769 O\n0.095130 0.554289 0.808580 O\n0.742547 0.236922 0.737527 O\n0.353282 0.231051 0.656938 O\n0.993773 0.203312 0.558530 O\n0.349155 0.884764 0.778785 O\n0.887421 0.834597 0.714222 O\n0.312732 0.532367 0.585143 O\n0.692590 0.475131 0.428782 O\n0.181273 0.186971 0.305405 O\n0.637810 0.112847 0.235624 O\n0.996175 0.798940 0.424266 O\n0.629678 0.773443 0.393560 O\n0.242712 0.746506 0.249564 O\n0.889927 0.437309 0.191076 O\n0.497003 0.314954 0.065946 O\n0.889270 0.720309 0.065794 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.6987258837044017,
"density_atomic": 0.08411926035726612,
"volume": 344.74863279625845,
"volume_molar": 7.1590510121262785,
"formula_full": "Li4 Ni1 P6 O18",
"formula_reduced": "Li4Ni(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -208.75030553,
"energy_per_atom": -7.198286397586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.84330553,
"band_gap": 3.8621,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 1
}
]
}