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=decomposes_to&page=10237",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10235",
"results": [
{
"id": "mp-1246258",
"created_at": "2022-09-04T14:40:15.441470Z",
"structure_string": "Ca6 Ta6 N10\n1.0\n5.934382 -0.562016 -0.331451\n-1.365856 7.973126 -0.120163\n-2.246212 -3.166197 7.461516\nCa Ta N\n6 6 10\ndirect\n0.715632 0.427265 0.599214 Ca\n0.284368 0.572735 0.400786 Ca\n0.661829 0.845013 0.870153 Ca\n0.338171 0.154987 0.129847 Ca\n0.702308 0.655075 0.221135 Ca\n0.297692 0.344925 0.778865 Ca\n0.872923 0.293158 0.934835 Ta\n0.127077 0.706842 0.065165 Ta\n0.731573 0.992722 0.558361 Ta\n0.268427 0.007278 0.441639 Ta\n0.108829 0.868664 0.697226 Ta\n0.891171 0.131336 0.302774 Ta\n0.026661 0.083416 0.837056 N\n0.973339 0.916584 0.162944 N\n0.741295 0.699492 0.537275 N\n0.258705 0.300508 0.462725 N\n0.762460 0.517654 0.919612 N\n0.237540 0.482346 0.080388 N\n0.422026 0.915937 0.636859 N\n0.577974 0.084063 0.363141 N\n0.243341 0.781261 0.891800 N\n0.756659 0.218739 0.108200 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"N"
],
"chemical_system": "Ca-N-Ta",
"density": 7.213143809754692,
"density_atomic": 0.06517759925926721,
"volume": 337.5392811338008,
"volume_molar": 9.239586650077095,
"formula_full": "Ca6 Ta6 N10",
"formula_reduced": "Ca3Ta3N5",
"formula_anonymous": "A3B3C5",
"energy": -190.69750755,
"energy_per_atom": -8.668068525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.08750755000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.944000Z",
"spacegroup": 2
},
{
"id": "mp-504350",
"created_at": "2022-09-04T14:40:15.441757Z",
"structure_string": "Sb2 P8 O24\n1.0\n8.470601 0.000000 0.000000\n0.000000 7.153568 0.000000\n0.000000 0.197282 7.538062\nSb P O\n2 8 24\ndirect\n0.733915 0.750020 0.248455 Sb\n0.233915 0.249980 0.751545 Sb\n0.906261 0.996161 0.609706 P\n0.406261 0.003839 0.390294 P\n0.173737 0.914020 0.093022 P\n0.993548 0.604108 0.584821 P\n0.377970 0.562233 0.082709 P\n0.877970 0.437767 0.917291 P\n0.493548 0.395892 0.415179 P\n0.673737 0.085980 0.906978 P\n0.807892 0.988651 0.791160 O\n0.692618 0.999373 0.092529 O\n0.799219 0.972877 0.452685 O\n0.017213 0.916249 0.179347 O\n0.014823 0.815970 0.644088 O\n0.510369 0.832107 0.393724 O\n0.230292 0.698152 0.075075 O\n0.533549 0.663011 0.063249 O\n0.936327 0.600204 0.396631 O\n0.852467 0.594848 0.043799 O\n0.859276 0.524717 0.717476 O\n0.150716 0.512523 0.623293 O\n0.650716 0.487477 0.376707 O\n0.359276 0.475283 0.282524 O\n0.352467 0.405152 0.956201 O\n0.436327 0.399796 0.603369 O\n0.033549 0.336989 0.936751 O\n0.730292 0.301848 0.924925 O\n0.010369 0.167893 0.606276 O\n0.514823 0.184030 0.355912 O\n0.517213 0.083751 0.820653 O\n0.299219 0.027123 0.547315 O\n0.192618 0.000627 0.907471 O\n0.307892 0.011349 0.208840 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.1820518375070934,
"density_atomic": 0.07443587139974062,
"volume": 456.76901956868176,
"volume_molar": 8.090374501911166,
"formula_full": "Sb2 P8 O24",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -250.7616947,
"energy_per_atom": -7.375343961764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.2736947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.908000Z",
"spacegroup": 4
},
{
"id": "mp-1217691",
"created_at": "2022-09-04T14:40:15.452467Z",
"structure_string": "Tb3 Dy1 Al8\n1.0\n9.242814 -2.786770 0.000000\n9.242814 2.786770 0.000000\n8.402584 0.000000 4.753133\nTb Dy Al\n3 1 8\ndirect\n0.187444 0.187444 0.187444 Tb\n0.812629 0.812629 0.812629 Tb\n0.312519 0.312519 0.312519 Tb\n0.687399 0.687399 0.687399 Dy\n0.000044 0.000044 0.000044 Al\n0.500020 0.500020 0.500020 Al\n0.750108 0.249845 0.249845 Al\n0.250236 0.749955 0.749955 Al\n0.249845 0.750108 0.249845 Al\n0.749955 0.250236 0.749955 Al\n0.249845 0.249845 0.750108 Al\n0.749955 0.749955 0.250236 Al\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Dy",
"Al"
],
"chemical_system": "Al-Dy-Tb",
"density": 5.799160174316297,
"density_atomic": 0.04900788310273633,
"volume": 244.85856642377573,
"volume_molar": 12.288106277464893,
"formula_full": "Tb3 Dy1 Al8",
"formula_reduced": "Tb3DyAl8",
"formula_anonymous": "AB3C8",
"energy": -54.83001976,
"energy_per_atom": -4.569168313333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.83001976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.687000Z",
"spacegroup": 160
},
{
"id": "mp-770741",
"created_at": "2022-09-04T14:40:15.425218Z",
"structure_string": "Mg6 As4 O16\n1.0\n3.060356 -5.719748 0.000000\n3.060356 5.719748 0.000000\n0.000000 0.000000 8.306164\nMg As O\n6 4 16\ndirect\n0.110702 0.389298 0.250000 Mg\n0.389298 0.110702 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.889298 0.610702 0.750000 Mg\n0.610702 0.889298 0.250000 Mg\n0.879572 0.120428 0.615251 As\n0.120428 0.879572 0.384749 As\n0.620428 0.379572 0.115251 As\n0.379572 0.620428 0.884749 As\n0.351333 0.113655 0.500255 O\n0.113655 0.351333 0.499745 O\n0.386345 0.148667 0.999745 O\n0.148667 0.386345 0.000255 O\n0.999465 0.000535 0.249844 O\n0.500535 0.499465 0.749844 O\n0.746681 0.253319 0.227304 O\n0.753319 0.246681 0.727304 O\n0.253319 0.746681 0.772696 O\n0.246681 0.753319 0.272696 O\n0.499465 0.500535 0.250156 O\n0.000535 0.999465 0.750156 O\n0.851333 0.613655 0.999745 O\n0.613655 0.851333 0.000255 O\n0.886345 0.648667 0.500255 O\n0.648667 0.886345 0.499745 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 4.005914178191931,
"density_atomic": 0.08941162874103238,
"volume": 290.7899158766604,
"volume_molar": 6.735299249991568,
"formula_full": "Mg6 As4 O16",
"formula_reduced": "Mg3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -170.58557502,
"energy_per_atom": -6.560983654615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.59357502,
"band_gap": 2.6418000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.477000Z",
"spacegroup": 64
},
{
"id": "mp-759642",
"created_at": "2022-09-04T14:40:15.434450Z",
"structure_string": "V6 O10 F6\n1.0\n5.706989 4.571014 0.000000\n-5.706989 4.571014 0.000000\n0.000000 0.036859 5.000600\nV O F\n6 10 6\ndirect\n0.313040 0.175731 0.240127 V\n0.667815 0.330012 0.737585 V\n0.175731 0.313040 0.740127 V\n0.839343 0.651459 0.226630 V\n0.330012 0.667815 0.237585 V\n0.651459 0.839343 0.726630 V\n0.678461 0.067992 0.636861 O\n0.191375 0.096953 0.958925 O\n0.096953 0.191375 0.458925 O\n0.437181 0.305687 0.595236 O\n0.793268 0.451987 0.422387 O\n0.305687 0.437181 0.095236 O\n0.709265 0.563761 0.918409 O\n0.563761 0.709265 0.418409 O\n0.067992 0.678461 0.136861 O\n0.451987 0.793268 0.922387 O\n0.566670 0.207789 0.082976 F\n0.929136 0.323369 0.880322 F\n0.207789 0.566670 0.582976 F\n0.893950 0.811376 0.543080 F\n0.811376 0.893950 0.043080 F\n0.323369 0.929136 0.380322 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.6891882389453214,
"density_atomic": 0.08432395769638944,
"volume": 260.89857024040026,
"volume_molar": 7.141672336683807,
"formula_full": "V6 O10 F6",
"formula_reduced": "V3O5F3",
"formula_anonymous": "A3B3C5",
"energy": -171.93794538999998,
"energy_per_atom": -7.815361154090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.09594539,
"band_gap": 1.0141999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9998644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.537000Z",
"spacegroup": 9
},
{
"id": "mp-1197831",
"created_at": "2022-09-04T14:40:15.555661Z",
"structure_string": "Li8 Br8 O24\n1.0\n7.006457 0.000000 0.000000\n0.000000 7.012956 0.000000\n0.000000 0.000000 12.617017\nLi Br O\n8 8 24\ndirect\n0.245651 0.636408 0.969679 Li\n0.745651 0.863592 0.030321 Li\n0.754349 0.136408 0.530321 Li\n0.254349 0.363592 0.469679 Li\n0.754349 0.363592 0.030321 Li\n0.254349 0.136408 0.969679 Li\n0.245651 0.863592 0.469679 Li\n0.745651 0.636408 0.530321 Li\n0.487629 0.883557 0.786297 Br\n0.987629 0.616443 0.213703 Br\n0.512371 0.383557 0.713703 Br\n0.012371 0.116443 0.286297 Br\n0.512371 0.116443 0.213703 Br\n0.012371 0.383557 0.786297 Br\n0.487629 0.616443 0.286297 Br\n0.987629 0.883557 0.713703 Br\n0.483613 0.076494 0.871156 O\n0.983613 0.423506 0.128844 O\n0.516387 0.576494 0.628844 O\n0.016387 0.923506 0.371156 O\n0.516387 0.923506 0.128844 O\n0.016387 0.576494 0.871156 O\n0.483613 0.423506 0.371156 O\n0.983613 0.076494 0.628844 O\n0.457264 0.679930 0.862162 O\n0.957264 0.820070 0.137838 O\n0.542736 0.179930 0.637838 O\n0.042736 0.320070 0.362162 O\n0.542736 0.320070 0.137838 O\n0.042736 0.179930 0.862162 O\n0.457264 0.820070 0.362162 O\n0.957264 0.679930 0.637838 O\n0.223013 0.886297 0.030278 O\n0.723013 0.613703 0.969722 O\n0.776987 0.386297 0.469722 O\n0.276987 0.113703 0.530278 O\n0.776987 0.113703 0.969722 O\n0.276987 0.386297 0.030278 O\n0.223013 0.613703 0.530278 O\n0.723013 0.886297 0.469722 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Br",
"O"
],
"chemical_system": "Br-Li-O",
"density": 2.8894279631486492,
"density_atomic": 0.06452139194254702,
"volume": 619.9494275575756,
"volume_molar": 9.33355679208286,
"formula_full": "Li8 Br8 O24",
"formula_reduced": "LiBrO3",
"formula_anonymous": "ABC3",
"energy": -168.04850257,
"energy_per_atom": -4.2012125642500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.56050257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3152677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.127000Z",
"spacegroup": 61
},
{
"id": "mp-1190669",
"created_at": "2022-09-04T14:40:15.600494Z",
"structure_string": "K4 Ti4 I12 O1\n1.0\n-6.937170 6.937170 4.107874\n6.937170 -6.937170 4.107874\n6.937170 6.937170 -4.107874\nK Ti I O\n4 4 12 1\ndirect\n0.818679 0.584278 0.402957 K\n0.181321 0.415722 0.597043 K\n0.415722 0.818679 0.234401 K\n0.584278 0.181321 0.765599 K\n0.141465 0.028556 0.170020 Ti\n0.858535 0.971444 0.829980 Ti\n0.971444 0.141465 0.112909 Ti\n0.028556 0.858535 0.887091 Ti\n0.062761 0.650589 0.713350 I\n0.937239 0.349411 0.286650 I\n0.349411 0.062761 0.412172 I\n0.650589 0.937239 0.587828 I\n0.873993 0.931618 0.289466 I\n0.642151 0.584527 0.710534 I\n0.584527 0.873993 0.942376 I\n0.931618 0.642151 0.057624 I\n0.126007 0.068382 0.710534 I\n0.357849 0.415473 0.289466 I\n0.415473 0.126007 0.057624 I\n0.068382 0.357849 0.942376 I\n0.000000 0.000000 0.000000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"K",
"Ti",
"I",
"O"
],
"chemical_system": "I-K-O-Ti",
"density": 3.961990635614677,
"density_atomic": 0.026556908343475252,
"volume": 790.7546966083299,
"volume_molar": 22.676362331459323,
"formula_full": "K4 Ti4 I12 O1",
"formula_reduced": "K4Ti4I12O",
"formula_anonymous": "AB4C4D12",
"energy": -89.81975817999998,
"energy_per_atom": -4.277131341904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.58475818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.693000Z",
"spacegroup": 87
},
{
"id": "mp-1175349",
"created_at": "2022-09-04T14:40:15.607553Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.963502 -0.040326 -1.029567\n-0.628066 6.394251 0.598292\n0.073287 0.080707 6.998730\nLi Mn O\n7 5 12\ndirect\n0.500002 0.833308 0.166653 Li\n0.747026 0.246601 0.248977 Li\n0.252981 0.420013 0.084363 Li\n0.723544 0.585152 0.945573 Li\n0.276413 0.081486 0.387757 Li\n0.738628 0.915315 0.595328 Li\n0.261402 0.751380 0.738001 Li\n0.494261 0.161166 0.848273 Mn\n0.505714 0.505476 0.485028 Mn\n0.999995 0.333438 0.666751 Mn\n0.998832 0.997744 0.011512 Mn\n0.001162 0.668892 0.321784 Mn\n0.860101 0.271788 0.958325 O\n0.139881 0.394844 0.375014 O\n0.883899 0.621367 0.586588 O\n0.116093 0.045428 0.746742 O\n0.346915 0.117626 0.119294 O\n0.653075 0.548991 0.214025 O\n0.359681 0.441205 0.791953 O\n0.640418 0.225555 0.541446 O\n0.897161 0.949614 0.266670 O\n0.102833 0.716989 0.066634 O\n0.363618 0.774863 0.456625 O\n0.636366 0.891757 0.876686 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.84999519982539,
"density_atomic": 0.1079909728186582,
"volume": 222.24079822210274,
"volume_molar": 5.576522372951086,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -170.05204105,
"energy_per_atom": -7.0855017104166675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.46804105,
"band_gap": 1.0023,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.511000Z",
"spacegroup": 2
},
{
"id": "mp-759492",
"created_at": "2022-09-04T14:40:15.609945Z",
"structure_string": "Li8 Mn8 F24\n1.0\n9.276248 0.000000 0.000000\n0.000000 5.719131 0.000000\n0.000000 2.657718 9.939795\nLi Mn F\n8 8 24\ndirect\n0.164840 0.244790 0.954994 Li\n0.335160 0.744790 0.954994 Li\n0.334018 0.151616 0.561903 Li\n0.165982 0.651616 0.561903 Li\n0.834018 0.348384 0.438097 Li\n0.665982 0.848384 0.438097 Li\n0.664840 0.255210 0.045006 Li\n0.835160 0.755210 0.045006 Li\n0.655685 0.052795 0.741419 Mn\n0.039585 0.059386 0.741070 Mn\n0.844315 0.552795 0.741419 Mn\n0.460415 0.559386 0.741070 Mn\n0.539585 0.440614 0.258930 Mn\n0.155685 0.447205 0.258581 Mn\n0.960415 0.940614 0.258930 Mn\n0.344315 0.947205 0.258581 Mn\n0.985582 0.310773 0.860117 F\n0.658817 0.337060 0.849081 F\n0.301897 0.474877 0.885070 F\n0.514418 0.810773 0.860117 F\n0.841183 0.837060 0.849081 F\n0.198103 0.974877 0.885070 F\n0.488429 0.280737 0.642643 F\n0.835930 0.262056 0.635189 F\n0.166642 0.307535 0.603736 F\n0.011571 0.780737 0.642643 F\n0.664070 0.762056 0.635189 F\n0.333358 0.807535 0.603736 F\n0.666642 0.192465 0.396264 F\n0.335930 0.237944 0.364811 F\n0.988429 0.219263 0.357357 F\n0.833358 0.692465 0.396264 F\n0.164070 0.737944 0.364811 F\n0.511571 0.719263 0.357357 F\n0.801897 0.025123 0.114930 F\n0.158817 0.162940 0.150919 F\n0.485582 0.189227 0.139883 F\n0.698103 0.525123 0.114930 F\n0.341183 0.662940 0.150919 F\n0.014418 0.689227 0.139883 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9946568731910745,
"density_atomic": 0.07585429361964793,
"volume": 527.3267746789631,
"volume_molar": 7.9390901590838,
"formula_full": "Li8 Mn8 F24",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -255.18009928,
"energy_per_atom": -6.379502482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.74809928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.642000Z",
"spacegroup": 14
},
{
"id": "mp-1097763",
"created_at": "2022-09-04T14:40:16.035848Z",
"structure_string": "La4 Ti4 O10\n1.0\n-2.763283 2.798066 7.922165\n2.763283 -2.798066 7.922165\n2.763283 2.798066 -7.922165\nLa Ti O\n4 4 10\ndirect\n0.868859 0.373701 0.495158 La\n0.131141 0.626299 0.504842 La\n0.378542 0.873701 0.504842 La\n0.621458 0.126299 0.495158 La\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.767021 0.750000 0.017021 Ti\n0.232979 0.250000 0.982979 Ti\n0.264221 0.264221 0.500000 O\n0.735779 0.235779 0.000000 O\n0.264221 0.764221 0.000000 O\n0.735779 0.735779 0.500000 O\n0.925614 0.873188 0.052426 O\n0.074386 0.126812 0.947574 O\n0.320761 0.373188 0.947574 O\n0.679239 0.626812 0.052426 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 6.1476530868820705,
"density_atomic": 0.07346581668077207,
"volume": 245.0119091197835,
"volume_molar": 8.197201136642576,
"formula_full": "La4 Ti4 O10",
"formula_reduced": "La2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -160.53814144,
"energy_per_atom": -8.918785635555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.66814144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4526152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.555000Z",
"spacegroup": 74
},
{
"id": "mp-29906",
"created_at": "2022-09-04T14:40:15.455023Z",
"structure_string": "Mn16 Nb28 Ge32\n1.0\n5.231367 0.000000 0.000000\n0.000000 13.857288 0.000000\n0.000000 0.000000 16.576593\nMn Nb Ge\n16 28 32\ndirect\n0.501030 0.557556 0.116644 Mn\n0.001030 0.442444 0.883356 Mn\n0.998970 0.057556 0.383356 Mn\n0.498970 0.942444 0.616644 Mn\n0.498970 0.442444 0.883356 Mn\n0.998970 0.557556 0.116644 Mn\n0.001030 0.942444 0.616644 Mn\n0.501030 0.057556 0.383356 Mn\n0.750000 0.634223 0.846272 Mn\n0.250000 0.365777 0.153728 Mn\n0.750000 0.134223 0.653728 Mn\n0.250000 0.865777 0.346272 Mn\n0.750000 0.810407 0.751633 Mn\n0.250000 0.189593 0.248367 Mn\n0.750000 0.310407 0.748367 Mn\n0.250000 0.689593 0.251633 Mn\n0.496800 0.862939 0.178851 Nb\n0.996800 0.137061 0.821149 Nb\n0.003200 0.362939 0.321149 Nb\n0.503200 0.637061 0.678851 Nb\n0.503200 0.137061 0.821149 Nb\n0.003200 0.862939 0.178851 Nb\n0.996800 0.637061 0.678851 Nb\n0.496800 0.362939 0.321149 Nb\n0.750000 0.567452 0.305046 Nb\n0.250000 0.432548 0.694954 Nb\n0.750000 0.067452 0.194954 Nb\n0.250000 0.932548 0.805046 Nb\n0.750000 0.869270 0.461600 Nb\n0.250000 0.130730 0.538400 Nb\n0.750000 0.369270 0.038400 Nb\n0.250000 0.630730 0.961600 Nb\n0.750000 0.750615 0.022389 Nb\n0.250000 0.249385 0.977611 Nb\n0.750000 0.250615 0.477611 Nb\n0.250000 0.749385 0.522389 Nb\n0.750000 0.951235 0.901120 Nb\n0.250000 0.048765 0.098880 Nb\n0.750000 0.451235 0.598880 Nb\n0.250000 0.548765 0.401120 Nb\n0.750000 0.628991 0.505056 Nb\n0.250000 0.371009 0.494944 Nb\n0.750000 0.128991 0.994944 Nb\n0.250000 0.871009 0.005056 Nb\n0.504734 0.720312 0.378413 Ge\n0.004734 0.279688 0.621587 Ge\n0.995266 0.220312 0.121587 Ge\n0.495266 0.779688 0.878413 Ge\n0.495266 0.279688 0.621587 Ge\n0.995266 0.720312 0.378413 Ge\n0.004734 0.779688 0.878413 Ge\n0.504734 0.220312 0.121587 Ge\n0.750000 0.694994 0.188425 Ge\n0.250000 0.305006 0.811575 Ge\n0.750000 0.194994 0.311575 Ge\n0.250000 0.805006 0.688425 Ge\n0.750000 0.921722 0.311073 Ge\n0.250000 0.078278 0.688927 Ge\n0.750000 0.421722 0.188927 Ge\n0.250000 0.578278 0.811073 Ge\n0.750000 0.555187 0.982956 Ge\n0.250000 0.444813 0.017044 Ge\n0.750000 0.055187 0.517044 Ge\n0.250000 0.944813 0.482956 Ge\n0.750000 0.950480 0.059633 Ge\n0.250000 0.049520 0.940367 Ge\n0.750000 0.450480 0.440367 Ge\n0.250000 0.549520 0.559633 Ge\n0.750000 0.783972 0.601821 Ge\n0.250000 0.216028 0.398179 Ge\n0.750000 0.283972 0.898179 Ge\n0.250000 0.716028 0.101821 Ge\n0.750000 0.989179 0.743635 Ge\n0.250000 0.010821 0.256365 Ge\n0.750000 0.489179 0.756365 Ge\n0.250000 0.510821 0.243635 Ge\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"Ge"
],
"chemical_system": "Ge-Mn-Nb",
"density": 8.021446513569437,
"density_atomic": 0.06324480912061221,
"volume": 1201.6796486026665,
"volume_molar": 9.52195262146394,
"formula_full": "Mn16 Nb28 Ge32",
"formula_reduced": "Mn4Nb7Ge8",
"formula_anonymous": "A4B7C8",
"energy": -601.67455269,
"energy_per_atom": -7.91677043013158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.67455269,
"band_gap": 0.0106999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0021133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.721000Z",
"spacegroup": 62
},
{
"id": "mp-1220390",
"created_at": "2022-09-04T14:40:15.469031Z",
"structure_string": "Nb1 Au4\n1.0\n12.082128 -1.471142 0.000000\n12.082128 1.471142 0.000000\n11.902999 0.000000 2.541788\nNb Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.601298 0.601298 0.601298 Au\n0.200271 0.200271 0.200271 Au\n0.799729 0.799729 0.799729 Au\n0.398702 0.398702 0.398702 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Nb",
"Au"
],
"chemical_system": "Au-Nb",
"density": 16.186225004786873,
"density_atomic": 0.05533534943524845,
"volume": 90.3581535316919,
"volume_molar": 10.882990387630795,
"formula_full": "Nb1 Au4",
"formula_reduced": "NbAu4",
"formula_anonymous": "AB4",
"energy": -23.18241759,
"energy_per_atom": -4.636483518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.18241759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.085000Z",
"spacegroup": 166
}
]
}