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=-is_stable&page=10181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10179",
"results": [
{
"id": "mp-1282826",
"created_at": "2022-09-04T14:40:56.440945Z",
"structure_string": "Zn4 Co2 W2 O12\n1.0\n5.266111 -0.000203 0.042605\n-0.000285 5.263908 0.000346\n0.089854 0.000454 7.864005\nZn Co W O\n4 2 2 12\ndirect\n0.011552 0.027182 0.261106 Zn\n0.488592 0.527238 0.238841 Zn\n0.988449 0.972817 0.738893 Zn\n0.511409 0.472761 0.761159 Zn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500001 0.500000 Co\n0.499998 0.000002 0.500000 W\n0.000002 0.499998 0.000001 W\n0.654382 0.311274 0.416317 O\n0.845667 0.811205 0.083718 O\n0.345620 0.688726 0.583683 O\n0.154331 0.188795 0.916281 O\n0.180334 0.170282 0.550493 O\n0.319677 0.670351 0.949524 O\n0.819666 0.829719 0.449507 O\n0.680323 0.329647 0.050476 O\n0.115733 0.405904 0.233219 O\n0.384352 0.905956 0.266754 O\n0.615649 0.094044 0.733247 O\n0.884267 0.594097 0.766780 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Co",
"W",
"O"
],
"chemical_system": "Co-O-W-Zn",
"density": 7.154738736452422,
"density_atomic": 0.091754646514525,
"volume": 217.97261239335654,
"volume_molar": 6.563308768288568,
"formula_full": "Zn4 Co2 W2 O12",
"formula_reduced": "Zn2CoWO6",
"formula_anonymous": "ABC2D6",
"energy": -140.24646779,
"energy_per_atom": -7.0123233895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.85046779,
"band_gap": 1.6911999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0044983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.582000Z",
"spacegroup": 14
},
{
"id": "mp-1354576",
"created_at": "2022-09-04T14:40:56.444287Z",
"structure_string": "Sr7 Pr1 Fe4 Mo4 O24\n1.0\n-5.618647 0.000000 0.000000\n2.806680 4.940254 0.000000\n-0.012807 -2.972184 -18.558422\nSr Pr Fe Mo O\n7 1 4 4 24\ndirect\n0.063524 0.936381 0.191633 Sr\n0.813808 0.185919 0.436796 Sr\n0.565933 0.442334 0.691035 Sr\n0.309323 0.686921 0.929933 Sr\n0.432349 0.562134 0.311859 Sr\n0.693618 0.315094 0.066501 Sr\n0.187577 0.811574 0.561355 Sr\n0.939851 0.064406 0.809693 Pr\n0.754789 0.251648 0.250543 Fe\n0.496219 0.499960 0.500455 Fe\n0.249799 0.747842 0.752153 Fe\n0.625655 0.378486 0.870729 Fe\n0.002386 0.003405 0.996330 Mo\n0.376463 0.626686 0.125550 Mo\n0.123990 0.873693 0.376231 Mo\n0.875453 0.124492 0.625120 Mo\n0.186652 0.320315 0.058792 O\n0.927635 0.559999 0.313901 O\n0.693201 0.808923 0.563982 O\n0.445331 0.061960 0.812319 O\n0.607404 0.462396 0.177214 O\n0.365921 0.716963 0.428497 O\n0.109276 0.977602 0.676542 O\n0.872077 0.215491 0.919347 O\n0.671809 0.856073 0.046935 O\n0.397818 0.080381 0.306730 O\n0.157616 0.341202 0.552461 O\n0.906352 0.627108 0.801614 O\n0.556764 0.936769 0.187264 O\n0.320714 0.186050 0.439586 O\n0.053381 0.430809 0.690748 O\n0.813030 0.693207 0.934220 O\n0.088359 0.398164 0.200196 O\n0.853698 0.663166 0.447676 O\n0.603926 0.908788 0.702336 O\n0.339806 0.152449 0.949631 O\n0.133873 0.785315 0.072325 O\n0.882660 0.027992 0.323970 O\n0.647791 0.277259 0.575339 O\n0.354170 0.500645 0.822458 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Pr-Sr",
"density": 5.626202260855905,
"density_atomic": 0.0776493669094867,
"volume": 515.1362025478801,
"volume_molar": 7.755556805788011,
"formula_full": "Sr7 Pr1 Fe4 Mo4 O24",
"formula_reduced": "Sr7PrFe4(MoO6)4",
"formula_anonymous": "AB4C4D7E24",
"energy": -302.31348432,
"energy_per_atom": -7.557837107999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.99348432,
"band_gap": 0.3967,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0471195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.342000Z",
"spacegroup": 1
},
{
"id": "mp-1040851",
"created_at": "2022-09-04T14:40:56.455519Z",
"structure_string": "Zn4 Sn8 P8 O36\n1.0\n6.442057 0.000000 0.000000\n0.000000 8.169371 0.000000\n0.000000 0.000000 16.279337\nZn Sn P O\n4 8 8 36\ndirect\n0.750000 0.513307 0.812120 Zn\n0.750000 0.986693 0.312120 Zn\n0.250000 0.013307 0.687880 Zn\n0.250000 0.486693 0.187880 Zn\n0.750000 0.879144 0.885445 Sn\n0.250000 0.120856 0.114555 Sn\n0.250000 0.379144 0.614555 Sn\n0.750000 0.620856 0.385445 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.250000 0.887692 0.936377 P\n0.750000 0.112308 0.063623 P\n0.750000 0.387692 0.563623 P\n0.250000 0.612308 0.436377 P\n0.750000 0.900658 0.710304 P\n0.750000 0.599342 0.210304 P\n0.250000 0.400658 0.789696 P\n0.250000 0.099342 0.289696 P\n0.048912 0.075488 0.342054 O\n0.548912 0.924512 0.657946 O\n0.951088 0.575488 0.157946 O\n0.451088 0.424512 0.842054 O\n0.951088 0.924512 0.657946 O\n0.451088 0.075488 0.342054 O\n0.048912 0.424512 0.842054 O\n0.548912 0.575488 0.157946 O\n0.250000 0.777154 0.483519 O\n0.750000 0.222846 0.516481 O\n0.750000 0.277154 0.016481 O\n0.250000 0.722846 0.983519 O\n0.750000 0.642282 0.919464 O\n0.250000 0.357718 0.080536 O\n0.250000 0.142282 0.580536 O\n0.750000 0.857718 0.419464 O\n0.750000 0.731817 0.756024 O\n0.250000 0.268183 0.243976 O\n0.250000 0.231817 0.743976 O\n0.750000 0.768183 0.256024 O\n0.436069 0.596782 0.377026 O\n0.936069 0.403218 0.622974 O\n0.563931 0.096782 0.122974 O\n0.063931 0.903218 0.877026 O\n0.563931 0.403218 0.622974 O\n0.063931 0.596782 0.377026 O\n0.436069 0.903218 0.877026 O\n0.936069 0.096782 0.122974 O\n0.750000 0.966946 0.002467 O\n0.250000 0.527843 0.716745 O\n0.250000 0.972157 0.216745 O\n0.750000 0.027843 0.783255 O\n0.750000 0.533054 0.502467 O\n0.250000 0.466946 0.497533 O\n0.250000 0.033054 0.997533 O\n0.750000 0.472157 0.283255 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-Zn",
"density": 3.9444063290921645,
"density_atomic": 0.06536392617929192,
"volume": 856.7416811284124,
"volume_molar": 9.213248211989884,
"formula_full": "Zn4 Sn8 P8 O36",
"formula_reduced": "ZnSn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -382.84227212,
"energy_per_atom": -6.836469145000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.11027212,
"band_gap": 1.5387999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.841000Z",
"spacegroup": 62
},
{
"id": "mp-647366",
"created_at": "2022-09-04T14:40:56.443661Z",
"structure_string": "K4 I4 Cl16\n1.0\n13.899799 0.000000 0.000000\n0.000000 5.093253 0.000000\n0.000000 3.267149 12.992642\nK I Cl\n4 4 16\ndirect\n0.342844 0.642037 0.084753 K\n0.842844 0.357963 0.415247 K\n0.657156 0.357963 0.915247 K\n0.157156 0.642037 0.584753 K\n0.064959 0.796840 0.205229 I\n0.564959 0.203160 0.294771 I\n0.935041 0.203160 0.794771 I\n0.435041 0.796840 0.705229 I\n0.116380 0.725160 0.036455 Cl\n0.616380 0.274840 0.463545 Cl\n0.883620 0.274840 0.963545 Cl\n0.383620 0.725160 0.536455 Cl\n0.227643 0.012630 0.223271 Cl\n0.727643 0.987370 0.276729 Cl\n0.772357 0.987370 0.776729 Cl\n0.272357 0.012630 0.723271 Cl\n0.907786 0.571437 0.186107 Cl\n0.407786 0.428563 0.313893 Cl\n0.092214 0.428563 0.813893 Cl\n0.592214 0.571437 0.686107 Cl\n0.010184 0.857140 0.387343 Cl\n0.510184 0.142860 0.112657 Cl\n0.989816 0.142860 0.612657 Cl\n0.489816 0.857140 0.887343 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"I",
"Cl"
],
"chemical_system": "Cl-I-K",
"density": 2.2227842041825547,
"density_atomic": 0.02609215801045118,
"volume": 919.8165974001396,
"volume_molar": 23.080270928866213,
"formula_full": "K4 I4 Cl16",
"formula_reduced": "KICl4",
"formula_anonymous": "ABC4",
"energy": -69.40157672000001,
"energy_per_atom": -2.891732363333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.57757672000001,
"band_gap": 1.9531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.588000Z",
"spacegroup": 14
},
{
"id": "mp-1074538",
"created_at": "2022-09-04T14:40:56.452378Z",
"structure_string": "Mg4 Si3\n1.0\n4.361818 0.000000 0.000000\n2.054143 5.137178 0.000000\n2.014449 0.531294 6.133299\nMg Si\n4 3\ndirect\n0.609699 0.712518 0.097933 Mg\n0.172182 0.201628 0.444284 Mg\n0.827818 0.798372 0.555716 Mg\n0.390301 0.287482 0.902067 Mg\n0.500000 0.500000 0.500000 Si\n0.831569 0.139729 0.168398 Si\n0.168431 0.860271 0.831602 Si\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1927201151333438,
"density_atomic": 0.050934464956210894,
"volume": 137.43150155828675,
"volume_molar": 11.82331210345946,
"formula_full": "Mg4 Si3",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -22.27544909,
"energy_per_atom": -3.1822070128571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.48844909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.821000Z",
"spacegroup": 2
},
{
"id": "mp-676863",
"created_at": "2022-09-04T14:40:56.500526Z",
"structure_string": "Cu28 P4 Se24\n1.0\n10.110052 0.000000 0.000000\n0.022037 10.147715 0.000000\n0.015454 0.004349 10.174433\nCu P Se\n28 4 24\ndirect\n0.272041 0.956594 0.953393 Cu\n0.046004 0.731195 0.965527 Cu\n0.900006 0.259110 0.932680 Cu\n0.238335 0.566827 0.910557 Cu\n0.655126 0.138332 0.866758 Cu\n0.434078 0.902625 0.765807 Cu\n0.951696 0.447215 0.775372 Cu\n0.041858 0.953878 0.727060 Cu\n0.572605 0.405466 0.727178 Cu\n0.357079 0.641330 0.641747 Cu\n0.769210 0.075730 0.590884 Cu\n0.093233 0.763760 0.565882 Cu\n0.724261 0.507269 0.506280 Cu\n0.994942 0.224491 0.490616 Cu\n0.484924 0.275670 0.501193 Cu\n0.219305 0.998774 0.488206 Cu\n0.598826 0.729384 0.423172 Cu\n0.271774 0.423888 0.402267 Cu\n0.863305 0.854447 0.352618 Cu\n0.500214 0.512531 0.275668 Cu\n0.073261 0.090497 0.277487 Cu\n0.927375 0.588479 0.222414 Cu\n0.503944 0.009666 0.224929 Cu\n0.138663 0.356472 0.136649 Cu\n0.722310 0.925762 0.091360 Cu\n0.405555 0.234704 0.075890 Cu\n0.778023 0.495999 0.007852 Cu\n0.512889 0.781886 0.998740 Cu\n0.754765 0.747506 0.753569 P\n0.243876 0.246047 0.747187 P\n0.746545 0.252758 0.253000 P\n0.252547 0.753572 0.246608 P\n0.505448 0.018026 0.989854 Se\n0.873303 0.873727 0.887189 Se\n0.111848 0.125063 0.874414 Se\n0.376281 0.372034 0.873293 Se\n0.624506 0.611752 0.869012 Se\n0.226547 0.770357 0.773098 Se\n0.771222 0.271749 0.726849 Se\n0.372254 0.109290 0.629071 Se\n0.627798 0.875143 0.622377 Se\n0.890263 0.625136 0.628539 Se\n0.126541 0.374955 0.613079 Se\n0.487575 0.511167 0.510953 Se\n0.982112 0.987786 0.493652 Se\n0.628597 0.126822 0.389794 Se\n0.388799 0.869100 0.375139 Se\n0.124930 0.621852 0.371711 Se\n0.874371 0.389651 0.368105 Se\n0.267870 0.228120 0.269215 Se\n0.729992 0.726975 0.224209 Se\n0.126736 0.889840 0.128213 Se\n0.874342 0.120552 0.128153 Se\n0.611195 0.370485 0.124353 Se\n0.373540 0.628075 0.110767 Se\n0.014155 0.496081 0.004809 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cu",
"P",
"Se"
],
"chemical_system": "Cu-P-Se",
"density": 6.042236153827465,
"density_atomic": 0.05364832412076766,
"volume": 1043.8350296635267,
"volume_molar": 11.22521692652238,
"formula_full": "Cu28 P4 Se24",
"formula_reduced": "Cu7PSe6",
"formula_anonymous": "AB6C7",
"energy": -234.80959907,
"energy_per_atom": -4.193028554821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.48159907,
"band_gap": 0.4607999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.017000Z",
"spacegroup": 1
},
{
"id": "mp-13305",
"created_at": "2022-09-04T14:40:56.509668Z",
"structure_string": "Sm1 Sn1 Au1\n1.0\n0.000000 3.418742 3.418742\n3.418742 0.000000 3.418742\n3.418742 3.418742 0.000000\nSm Sn Au\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sm",
"Sn",
"Au"
],
"chemical_system": "Au-Sm-Sn",
"density": 9.683673003773642,
"density_atomic": 0.037539827860175796,
"volume": 79.91512404303154,
"volume_molar": 16.042004194666543,
"formula_full": "Sm1 Sn1 Au1",
"formula_reduced": "SmSnAu",
"formula_anonymous": "ABC",
"energy": -14.56936203,
"energy_per_atom": -4.85645401,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.56936203,
"band_gap": 0.0655000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.053000Z",
"spacegroup": 216
},
{
"id": "mp-1027986",
"created_at": "2022-09-04T14:40:56.522105Z",
"structure_string": "Mg14 Fe1 Cu1\n1.0\n6.269686 -0.021617 0.000000\n-3.153564 5.462133 0.000000\n0.000000 0.000000 9.790061\nMg Fe Cu\n14 1 1\ndirect\n0.172180 0.336089 0.625000 Mg\n0.171543 0.835771 0.625000 Mg\n0.688363 0.341951 0.125000 Mg\n0.664097 0.332187 0.625000 Mg\n0.688363 0.846411 0.125000 Mg\n0.664097 0.831909 0.625000 Mg\n0.320189 0.162123 0.351602 Mg\n0.320189 0.162123 0.898398 Mg\n0.320189 0.658067 0.351602 Mg\n0.320189 0.658067 0.898398 Mg\n0.841631 0.170816 0.370240 Mg\n0.841631 0.170816 0.879760 Mg\n0.838316 0.669159 0.370277 Mg\n0.838316 0.669159 0.879723 Mg\n0.152816 0.326408 0.125000 Fe\n0.157888 0.828943 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"Cu"
],
"chemical_system": "Cu-Fe-Mg",
"density": 2.2811753691145014,
"density_atomic": 0.0478180543515326,
"volume": 334.60165238795815,
"volume_molar": 12.593864057555463,
"formula_full": "Mg14 Fe1 Cu1",
"formula_reduced": "Mg14FeCu",
"formula_anonymous": "ABC14",
"energy": -33.59007046,
"energy_per_atom": -2.09937940375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.59007046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.976000Z",
"spacegroup": 38
},
{
"id": "mp-1272866",
"created_at": "2022-09-04T14:40:56.582506Z",
"structure_string": "La4 Mg2 Fe2 O12\n1.0\n4.841469 0.104317 2.672536\n-3.157964 4.600017 5.471309\n-1.688669 -4.694181 2.786321\nLa Mg Fe O\n4 2 2 12\ndirect\n0.501367 0.751385 0.993471 La\n0.000872 0.251855 0.493351 La\n0.498789 0.248675 0.006487 La\n0.999029 0.748129 0.506716 La\n0.000080 0.500011 0.000032 Mg\n0.499933 0.000000 0.499973 Mg\n0.499954 0.499990 0.500051 Fe\n0.000009 0.999921 0.999948 Fe\n0.790247 0.490638 0.689406 O\n0.291378 0.990876 0.188304 O\n0.972589 0.239695 0.058669 O\n0.472719 0.739991 0.558823 O\n0.706430 0.539907 0.204120 O\n0.205201 0.039456 0.702849 O\n0.209697 0.509338 0.310703 O\n0.708668 0.009152 0.811565 O\n0.293682 0.460146 0.796019 O\n0.794663 0.960497 0.297009 O\n0.027383 0.760330 0.941365 O\n0.527311 0.260009 0.441136 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O",
"density": 6.11042091977998,
"density_atomic": 0.081060072504787,
"volume": 246.73059598878228,
"volume_molar": 7.429231894215691,
"formula_full": "La4 Mg2 Fe2 O12",
"formula_reduced": "La2MgFeO6",
"formula_anonymous": "ABC2D6",
"energy": -159.35144013,
"energy_per_atom": -7.967572006499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.59544013,
"band_gap": 0.5422000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.675000Z",
"spacegroup": 2
},
{
"id": "mp-1227848",
"created_at": "2022-09-04T14:40:56.583966Z",
"structure_string": "Cr4 H56 C20 N12 O14\n1.0\n12.124097 0.000000 0.000000\n0.000000 8.365946 0.000000\n0.000000 3.939109 10.521671\nCr H C N O\n4 56 20 12 14\ndirect\n0.604444 0.841456 0.311085 Cr\n0.901140 0.365385 0.802100 Cr\n0.401140 0.634615 0.197900 Cr\n0.104444 0.158544 0.688915 Cr\n0.743423 0.805301 0.772871 H\n0.757401 0.305368 0.273366 H\n0.257401 0.694632 0.726634 H\n0.243423 0.194699 0.227129 H\n0.362712 0.964648 0.589991 H\n0.137532 0.464643 0.089901 H\n0.637532 0.535357 0.910099 H\n0.862712 0.035352 0.410009 H\n0.773733 0.024871 0.691068 H\n0.726853 0.525069 0.191288 H\n0.226853 0.474931 0.808712 H\n0.273733 0.975129 0.308932 H\n0.421897 0.084079 0.438371 H\n0.078145 0.584337 0.938658 H\n0.578145 0.415663 0.061342 H\n0.921897 0.915921 0.561629 H\n0.655393 0.235317 0.577560 H\n0.844854 0.735671 0.077923 H\n0.344854 0.264329 0.922077 H\n0.155393 0.764683 0.422440 H\n0.424556 0.907102 0.886341 H\n0.078281 0.406573 0.384959 H\n0.578281 0.593427 0.615041 H\n0.924556 0.092898 0.113659 H\n0.597407 0.072383 0.926726 H\n0.902493 0.572632 0.426629 H\n0.402493 0.427368 0.573371 H\n0.097407 0.927617 0.073274 H\n0.347590 0.190737 0.525856 H\n0.152198 0.691405 0.025913 H\n0.652198 0.308595 0.974087 H\n0.847590 0.809263 0.474144 H\n0.631405 0.149666 0.453569 H\n0.868754 0.650385 0.953207 H\n0.368754 0.349615 0.046793 H\n0.131405 0.850334 0.546431 H\n0.723688 0.965502 0.926124 H\n0.776780 0.464857 0.426348 H\n0.276780 0.535143 0.573652 H\n0.223688 0.034498 0.073876 H\n0.554667 0.329115 0.457601 H\n0.945401 0.828932 0.957390 H\n0.445401 0.171068 0.042610 H\n0.054667 0.670885 0.542399 H\n0.353910 0.063603 0.763242 H\n0.146574 0.564111 0.262174 H\n0.646574 0.435889 0.737826 H\n0.853910 0.936397 0.236758 H\n0.599553 0.844993 0.979862 H\n0.900574 0.344579 0.480181 H\n0.400574 0.655421 0.519819 H\n0.099553 0.155007 0.020138 H\n0.678693 0.913502 0.625065 H\n0.821539 0.414144 0.125021 H\n0.321539 0.585856 0.874979 H\n0.178693 0.086498 0.374935 H\n0.592716 0.208019 0.517120 C\n0.907159 0.708210 0.017186 C\n0.407159 0.291790 0.982814 C\n0.092716 0.791981 0.482880 C\n0.403862 0.084156 0.534008 C\n0.096310 0.584295 0.034258 C\n0.596310 0.415705 0.965742 C\n0.903862 0.915844 0.465992 C\n0.634699 0.962189 0.910675 C\n0.865768 0.461893 0.410911 C\n0.365768 0.538107 0.589089 C\n0.134699 0.037811 0.089325 C\n0.708043 0.928160 0.712845 C\n0.792551 0.428293 0.213069 C\n0.292551 0.571707 0.786931 C\n0.208043 0.071840 0.287155 C\n0.517115 0.022926 0.723750 C\n0.983372 0.523834 0.223710 C\n0.483372 0.476166 0.776290 C\n0.017115 0.977074 0.276250 C\n0.507664 0.096717 0.596159 N\n0.992433 0.596728 0.096289 N\n0.492433 0.403272 0.903711 N\n0.007664 0.903283 0.403841 N\n0.616627 0.975241 0.778805 N\n0.884097 0.474833 0.279125 N\n0.384097 0.525167 0.720875 N\n0.116627 0.024759 0.221195 N\n0.426038 0.996406 0.796109 N\n0.074471 0.499787 0.296406 N\n0.574471 0.500213 0.703594 N\n0.926038 0.003594 0.203891 N\n0.560654 0.036873 0.251269 O\n0.908430 0.570703 0.765596 O\n0.408430 0.429297 0.234404 O\n0.060654 0.963127 0.748731 O\n0.609185 0.780574 0.467015 O\n0.907824 0.272355 0.957463 O\n0.407824 0.727645 0.042537 O\n0.109185 0.219426 0.532985 O\n0.728872 0.827941 0.256966 O\n0.784009 0.319430 0.747653 O\n0.284009 0.680570 0.252347 O\n0.228872 0.172059 0.743034 O\n0.515811 0.700247 0.269185 O\n0.015811 0.299753 0.730815 O\n",
"nsites": 106,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O",
"density": 1.3952575276515022,
"density_atomic": 0.099324568758464,
"volume": 1067.2082579866942,
"volume_molar": 6.063092782858742,
"formula_full": "Cr4 H56 C20 N12 O14",
"formula_reduced": "Cr2H28C10N6O7",
"formula_anonymous": "A2B6C7D10E28",
"energy": -628.7503904800001,
"energy_per_atom": -5.931607457358491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -611.13639048,
"band_gap": 2.3938,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.245000Z",
"spacegroup": 4
},
{
"id": "mp-1229220",
"created_at": "2022-09-04T14:40:56.598521Z",
"structure_string": "Cs1 Nb6 S8\n1.0\n-0.000125 -0.000051 -3.411242\n-4.921997 -8.530120 -0.000314\n-4.923107 8.530753 -0.000045\nCs Nb S\n1 6 8\ndirect\n0.500000 0.000000 0.000000 Cs\n0.748689 0.375407 0.889481 Nb\n0.748640 0.110421 0.485978 Nb\n0.748729 0.514133 0.624696 Nb\n0.251311 0.624593 0.110519 Nb\n0.251360 0.889579 0.514022 Nb\n0.251271 0.485867 0.375304 Nb\n0.750980 0.666657 0.333149 S\n0.249020 0.333343 0.666851 S\n0.753593 0.060386 0.708107 S\n0.753584 0.292103 0.352213 S\n0.753578 0.647834 0.939889 S\n0.246407 0.939614 0.291893 S\n0.246416 0.707897 0.647787 S\n0.246422 0.352166 0.060111 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cs",
"Nb",
"S"
],
"chemical_system": "Cs-Nb-S",
"density": 5.488232345248153,
"density_atomic": 0.052358496694825694,
"volume": 286.4864529520071,
"volume_molar": 11.50174497006736,
"formula_full": "Cs1 Nb6 S8",
"formula_reduced": "Cs(Nb3S4)2",
"formula_anonymous": "AB6C8",
"energy": -115.42730341,
"energy_per_atom": -7.695153560666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.40330341,
"band_gap": 0.3897999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.001000Z",
"spacegroup": 147
},
{
"id": "mp-1206479",
"created_at": "2022-09-04T14:40:56.633029Z",
"structure_string": "Yb1 Tl1 Cu4\n1.0\n0.000000 3.612228 3.612228\n3.612228 0.000000 3.612228\n3.612228 3.612228 0.000000\nYb Tl Cu\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Tl\n0.624851 0.624851 0.624851 Cu\n0.624851 0.624851 0.125446 Cu\n0.624851 0.125446 0.624851 Cu\n0.125446 0.624851 0.624851 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Tl",
"Cu"
],
"chemical_system": "Cu-Tl-Yb",
"density": 11.126044138699521,
"density_atomic": 0.06364961639459468,
"volume": 94.26608265481295,
"volume_molar": 9.461393644017967,
"formula_full": "Yb1 Tl1 Cu4",
"formula_reduced": "YbTlCu4",
"formula_anonymous": "ABC4",
"energy": -21.50122697,
"energy_per_atom": -3.5835378283333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.50122697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.777000Z",
"spacegroup": 216
}
]
}