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{
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"results": [
{
"id": "mp-530585",
"created_at": "2022-09-04T14:41:45.382023Z",
"structure_string": "La14 Mn16 O48\n1.0\n7.850382 0.000000 0.000000\n-3.804676 8.721705 0.000000\n-3.889332 -1.853990 14.032224\nLa Mn O\n14 16 48\ndirect\n0.877206 0.380436 0.876342 La\n0.122810 0.118372 0.628288 La\n0.372908 0.373867 0.875672 La\n0.499694 0.750889 0.748624 La\n0.379472 0.876345 0.373688 La\n0.620528 0.123655 0.626312 La\n0.748245 0.502422 0.500980 La\n0.627092 0.626133 0.124328 La\n0.877190 0.881628 0.371712 La\n0.251755 0.497578 0.499020 La\n0.122794 0.619564 0.123658 La\n0.243563 0.992946 0.996063 La\n0.500306 0.249111 0.251376 La\n0.756437 0.007054 0.003937 La\n0.812684 0.689432 0.935207 Mn\n0.936751 0.059433 0.812412 Mn\n0.060657 0.440061 0.687951 Mn\n0.433326 0.059874 0.812569 Mn\n0.184508 0.810495 0.563538 Mn\n0.310167 0.187847 0.435873 Mn\n0.566463 0.440558 0.688244 Mn\n0.689833 0.812153 0.564127 Mn\n0.433537 0.559442 0.311756 Mn\n0.566674 0.940126 0.187431 Mn\n0.815492 0.189505 0.436462 Mn\n0.939343 0.559939 0.312049 Mn\n0.690062 0.312069 0.065063 Mn\n0.063249 0.940567 0.187588 Mn\n0.187316 0.310568 0.064793 Mn\n0.309938 0.687931 0.934937 Mn\n0.041981 0.265776 0.766231 O\n0.204302 0.072480 0.836373 O\n0.056496 0.685000 0.928975 O\n0.425799 0.893868 0.893291 O\n0.303316 0.928874 0.691152 O\n0.241118 0.576638 0.808089 O\n0.288353 0.012921 0.514066 O\n0.646461 0.538877 0.820724 O\n0.442314 0.805280 0.580319 O\n0.601784 0.212315 0.931838 O\n0.301008 0.436960 0.665452 O\n0.455635 0.236863 0.738488 O\n0.635453 0.629665 0.629477 O\n0.807835 0.412151 0.706185 O\n0.527288 0.671261 0.442532 O\n0.684232 0.075884 0.794778 O\n0.472712 0.328739 0.557468 O\n0.821130 0.868587 0.867906 O\n0.544365 0.763137 0.261512 O\n0.903787 0.287256 0.573202 O\n0.698992 0.563040 0.334548 O\n0.833502 0.969853 0.676977 O\n0.557686 0.194720 0.419681 O\n0.711647 0.987079 0.485934 O\n0.909419 0.398173 0.398945 O\n0.071525 0.179467 0.462449 O\n0.758882 0.423362 0.191911 O\n0.928475 0.820533 0.537551 O\n0.696684 0.071126 0.308848 O\n0.090581 0.601827 0.601055 O\n0.784948 0.515189 0.015827 O\n0.166498 0.030147 0.323023 O\n0.943504 0.315000 0.071025 O\n0.096213 0.712744 0.426798 O\n0.795698 0.927520 0.163627 O\n0.958019 0.734224 0.233769 O\n0.178870 0.131413 0.132094 O\n0.315768 0.924116 0.205222 O\n0.029433 0.166115 0.945184 O\n0.192165 0.587849 0.293815 O\n0.970567 0.833885 0.054816 O\n0.364547 0.370335 0.370523 O\n0.398216 0.787685 0.068162 O\n0.353539 0.461123 0.179276 O\n0.215052 0.484811 0.984173 O\n0.570943 0.683079 0.959715 O\n0.429057 0.316921 0.040285 O\n0.574201 0.106132 0.106709 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.20762109377089,
"density_atomic": 0.08118502161605595,
"volume": 960.7683590808326,
"volume_molar": 7.417797815562818,
"formula_full": "La14 Mn16 O48",
"formula_reduced": "La7Mn8O24",
"formula_anonymous": "A7B8C24",
"energy": -677.43591049,
"energy_per_atom": -8.68507577551282,
"energy_above_hull": null,
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"energy_uncorrected": -617.77191049,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.156000Z",
"spacegroup": 2
},
{
"id": "mp-1047261",
"created_at": "2022-09-04T14:41:37.298750Z",
"structure_string": "Sr4 Y2 V4 O14\n1.0\n-2.626721 2.730522 12.832399\n2.626721 -2.730522 12.832399\n2.626721 2.730522 -12.832399\nSr Y V O\n4 2 4 14\ndirect\n0.823009 0.752226 0.942632 Sr\n0.190407 0.247774 0.070783 Sr\n0.690407 0.619624 0.942632 Sr\n0.323009 0.380376 0.070783 Sr\n0.515605 0.500000 0.015605 Y\n0.015605 0.000000 0.015605 Y\n0.435171 0.927283 0.524401 V\n0.597118 0.072717 0.507888 V\n0.097118 0.589229 0.524401 V\n0.935171 0.410771 0.507888 V\n0.010565 0.513953 0.024518 O\n0.510565 0.486047 0.496612 O\n0.213349 0.197586 0.514878 O\n0.317292 0.802414 0.015762 O\n0.817292 0.801530 0.514878 O\n0.713349 0.198470 0.015762 O\n0.708216 0.691855 0.517411 O\n0.825556 0.308145 0.016361 O\n0.325556 0.309194 0.517411 O\n0.208216 0.690806 0.016361 O\n0.868640 0.322493 0.492332 O\n0.169840 0.677507 0.546147 O\n0.669840 0.123693 0.492332 O\n0.368640 0.876307 0.546147 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"V",
"O"
],
"chemical_system": "O-Sr-V-Y",
"density": 4.312229964416446,
"density_atomic": 0.06519041855480862,
"volume": 368.1522612072522,
"volume_molar": 9.237769742093167,
"formula_full": "Sr4 Y2 V4 O14",
"formula_reduced": "Sr2YV2O7",
"formula_anonymous": "AB2C2D7",
"energy": -193.1936286,
"energy_per_atom": -8.049734525,
"energy_above_hull": null,
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"energy_uncorrected": -176.7756286,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.157000Z",
"spacegroup": 46
},
{
"id": "mp-1206327",
"created_at": "2022-09-04T14:41:45.398187Z",
"structure_string": "Th2 Ni1 C2\n1.0\n-1.884757 1.884757 6.154295\n1.884757 -1.884757 6.154295\n1.884757 1.884757 -6.154295\nTh Ni C\n2 1 2\ndirect\n0.353890 0.353890 0.000000 Th\n0.646110 0.646110 0.000000 Th\n0.000000 0.000000 0.000000 Ni\n0.156233 0.156233 0.000000 C\n0.843767 0.843767 0.000000 C\n",
"nsites": 5,
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"elements": [
"Th",
"Ni",
"C"
],
"chemical_system": "C-Ni-Th",
"density": 10.382964291197574,
"density_atomic": 0.05717694844791282,
"volume": 87.44782881435007,
"volume_molar": 10.532462685528,
"formula_full": "Th2 Ni1 C2",
"formula_reduced": "Th2NiC2",
"formula_anonymous": "AB2C2",
"energy": -40.96905657,
"energy_per_atom": -8.193811314,
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"is_stable": null,
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"energy_uncorrected": -40.96905657,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.974000Z",
"spacegroup": 139
},
{
"id": "mp-757983",
"created_at": "2022-09-04T14:41:37.317884Z",
"structure_string": "Cr3 Co3 Te2 O16\n1.0\n5.814209 -0.014044 0.068028\n-2.919252 5.056196 -0.000565\n0.109080 0.062729 9.117388\nCr Co Te O\n3 3 2 16\ndirect\n0.165349 0.826268 0.217077 Cr\n0.165305 0.339717 0.216872 Cr\n0.336342 0.167888 0.718931 Cr\n0.653368 0.827008 0.212285 Co\n0.825129 0.655516 0.712663 Co\n0.825074 0.169005 0.712750 Co\n0.339128 0.669408 0.493871 Te\n0.671501 0.335880 0.989648 Te\n0.167355 0.834707 0.596730 O\n0.037591 0.518972 0.351416 O\n0.337653 0.669323 0.108246 O\n0.984980 0.992700 0.298105 O\n0.987512 0.993470 0.797148 O\n0.167439 0.332318 0.596692 O\n0.488822 0.962690 0.340835 O\n0.488837 0.526479 0.340630 O\n0.337447 0.168920 0.096020 O\n0.674430 0.836953 0.596901 O\n0.523692 0.485750 0.842991 O\n0.523616 0.037618 0.843139 O\n0.671449 0.335349 0.611955 O\n0.832686 0.666000 0.094666 O\n0.962726 0.481157 0.831368 O\n0.832569 0.167101 0.094781 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Cr-O-Te",
"density": 5.236996018283545,
"density_atomic": 0.08968361699276244,
"volume": 267.60740483891084,
"volume_molar": 6.71487275149261,
"formula_full": "Cr3 Co3 Te2 O16",
"formula_reduced": "Cr3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -173.29839882,
"energy_per_atom": -7.2207666175,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:30.654000Z",
"spacegroup": 8
},
{
"id": "mp-1210244",
"created_at": "2022-09-04T14:41:45.447442Z",
"structure_string": "Pr46 Mg8 Pt14\n1.0\n5.113846 -8.857442 0.000000\n5.113846 8.857442 0.000000\n0.000000 0.000000 23.107710\nPr Mg Pt\n46 8 14\ndirect\n0.206009 0.412018 0.720235 Pr\n0.206009 0.793991 0.720235 Pr\n0.793991 0.587982 0.220235 Pr\n0.587982 0.793991 0.720235 Pr\n0.793991 0.206009 0.220235 Pr\n0.412018 0.206009 0.220235 Pr\n0.793634 0.587268 0.946035 Pr\n0.793634 0.206366 0.946035 Pr\n0.206366 0.412732 0.446035 Pr\n0.412732 0.206366 0.946035 Pr\n0.206366 0.793634 0.446035 Pr\n0.587268 0.793634 0.446035 Pr\n0.211828 0.423657 0.990265 Pr\n0.211828 0.788172 0.990265 Pr\n0.788172 0.576343 0.490265 Pr\n0.576343 0.788172 0.990265 Pr\n0.788172 0.211828 0.490265 Pr\n0.423657 0.211828 0.490265 Pr\n0.870758 0.741515 0.635233 Pr\n0.870758 0.129242 0.635233 Pr\n0.129242 0.258485 0.135233 Pr\n0.258485 0.129242 0.635233 Pr\n0.129242 0.870758 0.135233 Pr\n0.741515 0.870758 0.135233 Pr\n0.456369 0.912739 0.856466 Pr\n0.456369 0.543631 0.856466 Pr\n0.543631 0.087261 0.356466 Pr\n0.087261 0.543631 0.856466 Pr\n0.543631 0.456369 0.356466 Pr\n0.912739 0.456369 0.356466 Pr\n0.000000 0.000000 0.998634 Pr\n0.000000 0.000000 0.498634 Pr\n0.461478 0.922955 0.585245 Pr\n0.461478 0.538522 0.585245 Pr\n0.538522 0.077045 0.085245 Pr\n0.077045 0.538522 0.585245 Pr\n0.538522 0.461478 0.085245 Pr\n0.922955 0.461478 0.085245 Pr\n0.797989 0.595977 0.782820 Pr\n0.797989 0.202011 0.782820 Pr\n0.202011 0.404023 0.282820 Pr\n0.404023 0.202011 0.782820 Pr\n0.202011 0.797989 0.282820 Pr\n0.595977 0.797989 0.282820 Pr\n0.666667 0.333333 0.642955 Pr\n0.333333 0.666667 0.142955 Pr\n0.000000 0.000000 0.749814 Mg\n0.000000 0.000000 0.249814 Mg\n0.105993 0.211985 0.863093 Mg\n0.105993 0.894007 0.863093 Mg\n0.894007 0.788015 0.363093 Mg\n0.788015 0.894007 0.863093 Mg\n0.894007 0.105993 0.363093 Mg\n0.211985 0.105993 0.363093 Mg\n0.522341 0.044682 0.710234 Pt\n0.522341 0.477659 0.710234 Pt\n0.477659 0.955318 0.210234 Pt\n0.955318 0.477659 0.710234 Pt\n0.477659 0.522341 0.210234 Pt\n0.044682 0.522341 0.210234 Pt\n0.666667 0.333333 0.861957 Pt\n0.333333 0.666667 0.361957 Pt\n0.143393 0.286786 0.564827 Pt\n0.143393 0.856607 0.564827 Pt\n0.856607 0.713214 0.064827 Pt\n0.713214 0.856607 0.564827 Pt\n0.856607 0.143393 0.064827 Pt\n0.286786 0.143393 0.064827 Pt\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"Mg",
"Pt"
],
"chemical_system": "Mg-Pr-Pt",
"density": 7.4623284315007465,
"density_atomic": 0.03248374150926608,
"volume": 2093.354916662011,
"volume_molar": 18.5389381893775,
"formula_full": "Pr46 Mg8 Pt14",
"formula_reduced": "Pr23Mg4Pt7",
"formula_anonymous": "A4B7C23",
"energy": -353.01777609,
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"updated_at": "2021-11-28T01:35:24.790000Z",
"spacegroup": 186
},
{
"id": "mp-1068212",
"created_at": "2022-09-04T14:41:36.997588Z",
"structure_string": "Fe2 O3\n1.0\n3.788512 0.000000 0.000000\n0.000000 3.788512 0.000000\n0.000000 0.000000 3.788512\nFe O\n2 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "Fe-O",
"density": 4.876586380616339,
"density_atomic": 0.09195259769513123,
"volume": 54.37584282912263,
"volume_molar": 6.549179589212263,
"formula_full": "Fe2 O3",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -36.02133414,
"energy_per_atom": -7.204266828,
"energy_above_hull": null,
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"energy_uncorrected": -29.44833414,
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"updated_at": "2021-11-28T01:35:28.499000Z",
"spacegroup": 221
},
{
"id": "mp-758844",
"created_at": "2022-09-04T14:41:37.325500Z",
"structure_string": "Li24 Cu8 Si8 O32\n1.0\n-5.374083 5.374083 6.466994\n5.374083 -5.374083 6.466994\n5.374083 5.374083 -6.466994\nLi Cu Si O\n24 8 8 32\ndirect\n0.965772 0.099157 0.191251 Li\n0.784228 0.150843 0.308749 Li\n0.849157 0.157906 0.633384 Li\n0.225479 0.034228 0.133384 Li\n0.724170 0.557283 0.140058 Li\n0.437638 0.299750 0.139651 Li\n0.524521 0.215772 0.366616 Li\n0.900843 0.092094 0.866616 Li\n0.700250 0.839901 0.137888 Li\n0.442717 0.582775 0.166888 Li\n0.842094 0.475479 0.691251 Li\n0.907906 0.774521 0.808749 Li\n0.415887 0.275830 0.833112 Li\n0.307283 0.667225 0.333112 Li\n0.702013 0.562362 0.862112 Li\n0.049750 0.410099 0.362112 Li\n0.332775 0.665887 0.640058 Li\n0.589901 0.952013 0.639651 Li\n0.312362 0.950250 0.360349 Li\n0.160099 0.297987 0.860349 Li\n0.025830 0.692717 0.359942 Li\n0.417225 0.584113 0.859942 Li\n0.047987 0.687638 0.637888 Li\n0.334113 0.974170 0.666888 Li\n0.825366 0.316715 0.044590 Cu\n0.219224 0.174634 0.491349 Cu\n0.066715 0.522125 0.991349 Cu\n0.924634 0.933285 0.455410 Cu\n0.477875 0.469224 0.544590 Cu\n0.530776 0.075366 0.008651 Cu\n0.683285 0.727875 0.508651 Cu\n0.272125 0.780776 0.955410 Cu\n0.005151 0.788006 0.151061 Si\n0.744849 0.461994 0.348939 Si\n0.211994 0.363054 0.217144 Si\n0.604090 0.255151 0.717144 Si\n0.145910 0.994849 0.782856 Si\n0.538006 0.886946 0.282856 Si\n0.113054 0.395910 0.651061 Si\n0.636946 0.854090 0.848939 Si\n0.729149 0.004958 0.379530 O\n0.650382 0.270851 0.275809 O\n0.883902 0.489837 0.300888 O\n0.866098 0.760163 0.199112 O\n0.995042 0.374573 0.724191 O\n0.606551 0.513986 0.243404 O\n0.734002 0.171291 0.753859 O\n0.332568 0.269858 0.253859 O\n0.239837 0.438949 0.105935 O\n0.416986 0.116098 0.605935 O\n0.828709 0.582568 0.562710 O\n0.730142 0.984002 0.062710 O\n0.020851 0.245042 0.120470 O\n0.625427 0.349618 0.620470 O\n0.486014 0.729418 0.092565 O\n0.263986 0.520582 0.407435 O\n0.636853 0.393449 0.907435 O\n0.921291 0.667432 0.937290 O\n0.019858 0.265998 0.437290 O\n0.510163 0.811051 0.394065 O\n0.333014 0.133902 0.894065 O\n0.015998 0.078709 0.746141 O\n0.417432 0.980142 0.246141 O\n0.143449 0.736014 0.256596 O\n0.270582 0.363147 0.756596 O\n0.754958 0.875427 0.775809 O\n0.561051 0.666986 0.800888 O\n0.188949 0.583014 0.699112 O\n0.099618 0.979149 0.224191 O\n0.479418 0.886853 0.743404 O\n0.113147 0.856551 0.592565 O\n0.124573 0.900382 0.879530 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.1375794168283346,
"density_atomic": 0.09637431580759746,
"volume": 747.0870158366824,
"volume_molar": 6.248698846301182,
"formula_full": "Li24 Cu8 Si8 O32",
"formula_reduced": "Li3CuSiO4",
"formula_anonymous": "ABC3D4",
"energy": -447.63786958,
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"energy_uncorrected": -425.65386958,
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"updated_at": "2021-11-28T01:35:27.989000Z",
"spacegroup": 88
},
{
"id": "mp-1245165",
"created_at": "2022-09-04T14:41:45.808716Z",
"structure_string": "Ga50 N50\n1.0\n11.082187 0.017022 0.235993\n0.015405 11.436848 -0.058165\n0.241303 -0.057368 11.636566\nGa N\n50 50\ndirect\n0.130588 0.596650 0.558314 Ga\n0.325615 0.432659 0.408757 Ga\n0.953846 0.591916 0.827683 Ga\n0.927346 0.724300 0.657840 Ga\n0.368687 0.214870 0.261762 Ga\n0.485359 0.631385 0.756658 Ga\n0.633795 0.799854 0.630181 Ga\n0.158918 0.778811 0.191996 Ga\n0.363093 0.499226 0.154935 Ga\n0.917887 0.895015 0.164708 Ga\n0.196647 0.808453 0.813070 Ga\n0.189472 0.983942 0.035128 Ga\n0.726178 0.527408 0.689334 Ga\n0.795833 0.260779 0.892731 Ga\n0.067978 0.200908 0.391331 Ga\n0.434273 0.868606 0.901168 Ga\n0.727632 0.193490 0.456932 Ga\n0.661923 0.524007 0.973252 Ga\n0.795554 0.598565 0.207701 Ga\n0.895307 0.036152 0.585695 Ga\n0.939917 0.009765 0.341074 Ga\n0.513775 0.670972 0.141324 Ga\n0.837153 0.343238 0.333147 Ga\n0.587204 0.422942 0.289331 Ga\n0.320958 0.386618 0.615906 Ga\n0.578822 0.053737 0.363224 Ga\n0.114878 0.167217 0.150749 Ga\n0.061822 0.452014 0.298561 Ga\n0.263371 0.673866 0.345464 Ga\n0.687326 0.935923 0.994955 Ga\n0.976213 0.377540 0.059235 Ga\n0.463350 0.587855 0.511473 Ga\n0.117291 0.296143 0.703551 Ga\n0.957590 0.393399 0.577817 Ga\n0.448960 0.928916 0.144203 Ga\n0.978430 0.069691 0.938367 Ga\n0.828212 0.980889 0.786258 Ga\n0.748897 0.750132 0.873818 Ga\n0.345546 0.809072 0.627441 Ga\n0.947383 0.765805 0.378425 Ga\n0.818896 0.146502 0.150778 Ga\n0.692944 0.851077 0.266571 Ga\n0.141287 0.062534 0.779076 Ga\n0.249413 0.531909 0.813778 Ga\n0.273129 0.994660 0.315627 Ga\n0.115592 0.611642 0.036827 Ga\n0.126823 0.910293 0.475908 Ga\n0.431607 0.814982 0.400070 Ga\n0.762659 0.601259 0.456976 Ga\n0.964316 0.776073 0.956915 Ga\n0.350628 0.111092 0.552818 N\n0.695885 0.349935 0.662535 N\n0.553497 0.270006 0.496268 N\n0.030403 0.062039 0.476921 N\n0.181266 0.533681 0.385756 N\n0.269074 0.942991 0.887701 N\n0.899844 0.462359 0.219493 N\n0.165495 0.663031 0.881202 N\n0.703885 0.902799 0.438459 N\n0.464576 0.613207 0.924701 N\n0.862331 0.540937 0.580987 N\n0.778756 0.821577 0.715961 N\n0.016561 0.445127 0.891061 N\n0.701390 0.366890 0.021695 N\n0.300572 0.209809 0.868454 N\n0.119665 0.410110 0.835267 N\n0.455923 0.185908 0.058330 N\n0.602387 0.058613 0.658360 N\n0.995009 0.348393 0.418174 N\n0.674528 0.623110 0.101440 N\n0.131311 0.385049 0.148998 N\n0.205072 0.472442 0.100564 N\n0.517974 0.310550 0.835331 N\n0.842677 0.758644 0.242078 N\n0.035750 0.867834 0.625998 N\n0.268513 0.909267 0.162475 N\n0.618458 0.627220 0.587980 N\n0.525730 0.809541 0.244914 N\n0.089744 0.899141 0.719958 N\n0.690293 0.261381 0.192537 N\n0.588051 0.090619 0.749337 N\n0.016676 0.920208 0.027211 N\n0.804744 0.955576 0.455781 N\n0.957920 0.157780 0.250926 N\n0.442595 0.062253 0.264903 N\n0.210377 0.159047 0.297405 N\n0.449405 0.709644 0.982883 N\n0.663391 0.348720 0.127140 N\n0.767739 0.304784 0.596416 N\n0.910420 0.209798 0.016987 N\n0.756775 0.978920 0.148610 N\n0.322615 0.055122 0.628782 N\n0.516942 0.313923 0.580500 N\n0.263295 0.264674 0.942924 N\n0.408559 0.373579 0.265952 N\n0.359449 0.551763 0.672211 N\n0.485231 0.804907 0.737322 N\n0.543039 0.163628 0.012189 N\n0.488411 0.404411 0.835444 N\n0.755619 0.578333 0.842491 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.71569513042695,
"density_atomic": 0.06783394629741082,
"volume": 1474.188152957525,
"volume_molar": 8.877768563834627,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -562.00734453,
"energy_per_atom": -5.620073445299999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -543.95734453,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:21.968000Z",
"spacegroup": 1
},
{
"id": "mp-1175664",
"created_at": "2022-09-04T14:41:45.485052Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.954350 0.000000 0.000000\n-0.217087 -9.860785 0.000000\n1.376447 2.950428 9.799956\nLi Mn Co O\n9 2 5 16\ndirect\n0.451319 0.685346 0.887283 Li\n0.948416 0.195198 0.881291 Li\n0.051584 0.804802 0.118709 Li\n0.548681 0.314654 0.112717 Li\n0.690475 0.941437 0.375251 Li\n0.193163 0.436471 0.376169 Li\n0.309525 0.058563 0.624749 Li\n0.806837 0.563529 0.623831 Li\n0.000000 0.500000 0.000000 Li\n0.387335 0.377197 0.756574 Mn\n0.612665 0.622803 0.243426 Mn\n0.877651 0.872137 0.749578 Co\n0.500000 0.000000 0.000000 Co\n0.122349 0.127863 0.250422 Co\n0.244901 0.747457 0.501144 Co\n0.755099 0.252543 0.498856 Co\n0.901655 0.511220 0.802907 O\n0.408537 0.022699 0.817578 O\n0.538802 0.657871 0.077784 O\n0.029542 0.152077 0.068884 O\n0.138839 0.763309 0.315393 O\n0.651180 0.274511 0.319060 O\n0.818427 0.898106 0.565740 O\n0.320939 0.394516 0.565078 O\n0.970458 0.847923 0.931116 O\n0.461198 0.342129 0.922216 O\n0.591463 0.977301 0.182422 O\n0.098345 0.488780 0.197093 O\n0.181573 0.101894 0.434260 O\n0.679061 0.605484 0.434922 O\n0.861161 0.236691 0.684607 O\n0.348820 0.725489 0.680940 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.205239301398513,
"density_atomic": 0.11208627030378715,
"volume": 285.4943777973027,
"volume_molar": 5.372772904012424,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:35:20.711000Z",
"spacegroup": 2
},
{
"id": "mp-1179493",
"created_at": "2022-09-04T14:41:45.489831Z",
"structure_string": "Sm3 In3 Ni3\n1.0\n7.915956 0.042553 0.000000\n-3.921126 6.876696 0.000000\n0.000000 0.000000 3.659767\nSm In Ni\n3 3 3\ndirect\n0.337302 0.337302 0.500000 Sm\n0.665534 0.001702 0.500000 Sm\n0.001702 0.665534 0.500000 Sm\n0.668931 0.668931 0.000000 In\n0.331492 0.000345 0.000000 In\n0.000345 0.331492 0.000000 In\n0.998148 0.998148 0.000000 Ni\n0.665143 0.331502 0.000000 Ni\n0.331502 0.665143 0.000000 Ni\n",
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],
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"density": 8.073784556713901,
"density_atomic": 0.04503775302473252,
"volume": 199.83234943043544,
"volume_molar": 13.371317074128756,
"formula_full": "Sm3 In3 Ni3",
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"energy": -42.80297304,
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},
{
"id": "mp-1216724",
"created_at": "2022-09-04T14:41:37.040233Z",
"structure_string": "V1 Fe2 S4\n1.0\n1.603252 5.910195 0.000000\n-1.603252 5.910195 0.000000\n0.000000 2.445962 5.178454\nV Fe S\n1 2 4\ndirect\n0.260461 0.260461 0.684858 V\n0.002941 0.002941 0.998436 Fe\n0.735032 0.735032 0.318664 Fe\n0.639686 0.639686 0.025386 S\n0.361378 0.361378 0.988687 S\n0.106808 0.106808 0.552809 S\n0.893695 0.893695 0.431160 S\n",
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"elements": [
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"Fe",
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],
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"density": 4.922054403236986,
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"volume": 98.1372127000882,
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"formula_full": "V1 Fe2 S4",
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"formula_anonymous": "AB2C4",
"energy": -48.88720946,
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},
{
"id": "mp-867841",
"created_at": "2022-09-04T14:41:46.257344Z",
"structure_string": "Ga1 Tc1\n1.0\n1.448388 -2.508682 0.000000\n1.448388 2.508682 0.000000\n0.000000 0.000000 4.090915\nGa Tc\n1 1\ndirect\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.000000 Tc\n",
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"elements": [
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],
"chemical_system": "Ga-Tc",
"density": 9.368298842975983,
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"volume": 29.729046706934326,
"volume_molar": 8.95162519648865,
"formula_full": "Ga1 Tc1",
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"total_magnetization": 0.0005343,
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"updated_at": "2021-11-28T01:35:23.431000Z",
"spacegroup": 187
}
]
}