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{
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"results": [
{
"id": "mp-20059",
"created_at": "2022-09-04T14:40:20.845354Z",
"structure_string": "Zr4 Mn4 Ge4\n1.0\n3.799786 0.000000 0.000000\n0.000000 6.743137 0.000000\n0.000000 0.000000 7.839903\nZr Mn Ge\n4 4 4\ndirect\n0.250000 0.533069 0.678969 Zr\n0.250000 0.033069 0.821031 Zr\n0.750000 0.966931 0.178969 Zr\n0.750000 0.466931 0.321031 Zr\n0.750000 0.866275 0.561781 Mn\n0.250000 0.133725 0.438219 Mn\n0.750000 0.366275 0.938219 Mn\n0.250000 0.633725 0.061781 Mn\n0.750000 0.737992 0.875819 Ge\n0.250000 0.762008 0.375819 Ge\n0.250000 0.262008 0.124181 Ge\n0.750000 0.237992 0.624181 Ge\n",
"nsites": 12,
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"formula_full": "Zr4 Mn4 Ge4",
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{
"id": "mp-1198917",
"created_at": "2022-09-04T14:44:00.013773Z",
"structure_string": "Zr12 Mn12 Ge24\n1.0\n8.138502 0.000000 0.000000\n0.000000 9.334069 0.000000\n0.000000 0.000000 10.202303\nZr Mn Ge\n12 12 24\ndirect\n0.746155 0.828291 0.047003 Zr\n0.746155 0.171709 0.952997 Zr\n0.253845 0.671709 0.547003 Zr\n0.253845 0.328291 0.452997 Zr\n0.253845 0.171709 0.952997 Zr\n0.253845 0.828291 0.047003 Zr\n0.746155 0.328291 0.452997 Zr\n0.746155 0.671709 0.547003 Zr\n0.500000 0.835524 0.320824 Zr\n0.500000 0.164476 0.679176 Zr\n0.500000 0.664476 0.820824 Zr\n0.500000 0.335524 0.179176 Zr\n0.750415 0.587829 0.247714 Mn\n0.750415 0.412171 0.752286 Mn\n0.249585 0.912171 0.747714 Mn\n0.249585 0.087829 0.252286 Mn\n0.249585 0.412171 0.752286 Mn\n0.249585 0.587829 0.247714 Mn\n0.750415 0.087829 0.252286 Mn\n0.750415 0.912171 0.747714 Mn\n0.745950 0.000000 0.500000 Mn\n0.254050 0.500000 0.000000 Mn\n0.254050 0.000000 0.500000 Mn\n0.745950 0.500000 0.000000 Mn\n0.842706 0.838374 0.318204 Ge\n0.842706 0.161626 0.681796 Ge\n0.157294 0.661626 0.818204 Ge\n0.157294 0.338374 0.181796 Ge\n0.157294 0.161626 0.681796 Ge\n0.157294 0.838374 0.318204 Ge\n0.842706 0.338374 0.181796 Ge\n0.842706 0.661626 0.818204 Ge\n0.500000 0.541551 0.379375 Ge\n0.500000 0.458449 0.620625 Ge\n0.500000 0.958449 0.879375 Ge\n0.500000 0.041551 0.120625 Ge\n0.000000 0.551483 0.380407 Ge\n0.000000 0.448517 0.619593 Ge\n0.000000 0.948517 0.880407 Ge\n0.000000 0.051483 0.119593 Ge\n0.500000 0.630030 0.102870 Ge\n0.500000 0.369970 0.897130 Ge\n0.500000 0.869970 0.602870 Ge\n0.500000 0.130030 0.397130 Ge\n0.000000 0.623836 0.099064 Ge\n0.000000 0.376164 0.900936 Ge\n0.000000 0.876164 0.599064 Ge\n0.000000 0.123836 0.400936 Ge\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Ge-Mn-Zr",
"density": 7.493226321901535,
"density_atomic": 0.06193377303898954,
"volume": 775.021408267542,
"volume_molar": 9.723516692917844,
"formula_full": "Zr12 Mn12 Ge24",
"formula_reduced": "ZrMnGe2",
"formula_anonymous": "ABC2",
"energy": -348.58702472,
"energy_per_atom": -7.262229681666667,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.827000Z",
"spacegroup": 55
},
{
"id": "mp-22084",
"created_at": "2022-09-04T14:41:26.180314Z",
"structure_string": "Zr1 Mn6 Ge6\n1.0\n2.564946 -4.442616 0.000000\n2.564946 4.442616 0.000000\n0.000000 0.000000 8.131357\nZr Mn Ge\n1 6 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.250360 Mn\n0.500000 0.500000 0.250360 Mn\n0.000000 0.500000 0.250360 Mn\n0.500000 0.000000 0.749640 Mn\n0.500000 0.500000 0.749640 Mn\n0.000000 0.500000 0.749640 Mn\n0.000000 0.000000 0.160942 Ge\n0.000000 0.000000 0.839058 Ge\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n",
"nsites": 13,
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"elements": [
"Zr",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Zr",
"density": 7.676511742180048,
"density_atomic": 0.07015091259680667,
"volume": 185.3147666762039,
"volume_molar": 8.58455084485121,
"formula_full": "Zr1 Mn6 Ge6",
"formula_reduced": "Zr(MnGe)6",
"formula_anonymous": "AB6C6",
"energy": -95.35754968,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.017000Z",
"spacegroup": 191
},
{
"id": "mp-729543",
"created_at": "2022-09-04T14:45:37.368370Z",
"structure_string": "Zr2 Mn2 H20 O10 F12\n1.0\n0.000000 0.000000 -7.639768\n7.899968 -0.094118 -3.819884\n3.053016 -7.529180 -3.819884\nZr Mn H O F\n2 2 20 10 12\ndirect\n0.745554 0.500000 0.500000 Zr\n0.244964 0.500000 0.500000 Zr\n0.765322 0.184192 0.274833 Mn\n0.224347 0.815808 0.725167 Mn\n0.172643 0.622479 0.095926 H\n0.891049 0.377521 0.904074 H\n0.260432 0.470520 0.011655 H\n0.742607 0.529480 0.988345 H\n0.187448 0.172485 0.439242 H\n0.799175 0.827515 0.560758 H\n0.800464 0.881712 0.885325 H\n0.567501 0.118288 0.114675 H\n0.709053 0.918203 0.220177 H\n0.847433 0.081797 0.779823 H\n0.137606 0.913848 0.224148 H\n0.275602 0.086152 0.775852 H\n0.580752 0.711387 0.130240 H\n0.422379 0.288613 0.869760 H\n0.806824 0.964500 0.622507 H\n0.393831 0.035500 0.377493 H\n0.507256 0.813623 0.954107 H\n0.274987 0.186377 0.045893 H\n0.487659 0.969746 0.690445 H\n0.147850 0.030254 0.309555 H\n0.895188 0.953174 0.785241 O\n0.633604 0.046826 0.214759 O\n0.356136 0.958456 0.782259 O\n0.096850 0.041544 0.217741 O\n0.739138 0.956304 0.554193 O\n0.249636 0.043696 0.445807 O\n0.204448 0.604069 0.987384 O\n0.795902 0.395931 0.012616 O\n0.629053 0.750716 0.998569 O\n0.378338 0.249284 0.001431 O\n0.795977 0.292296 0.736889 F\n0.825162 0.707704 0.263111 F\n0.155506 0.299980 0.744252 F\n0.199738 0.700021 0.255748 F\n0.503984 0.623279 0.356974 F\n0.484237 0.376721 0.643026 F\n0.085630 0.387964 0.432614 F\n0.906209 0.612036 0.567386 F\n0.459925 0.317271 0.384041 F\n0.161237 0.682729 0.615959 F\n0.829264 0.316765 0.383973 F\n0.530002 0.683235 0.616027 F\n",
"nsites": 46,
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"elements": [
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"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Zr",
"density": 2.5720592403022677,
"density_atomic": 0.10172033223604562,
"volume": 452.2203082590743,
"volume_molar": 5.9202920671016,
"formula_full": "Zr2 Mn2 H20 O10 F12",
"formula_reduced": "ZrMnH10O5F6",
"formula_anonymous": "ABC5D6E10",
"energy": -272.13343797,
"energy_per_atom": -5.915944303695652,
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"energy_uncorrected": -256.38343797,
"band_gap": 3.618,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.132000Z",
"spacegroup": 5
},
{
"id": "mp-1245560",
"created_at": "2022-09-04T14:40:59.526076Z",
"structure_string": "Zr1 Mn1 N2\n1.0\n3.160211 -0.005352 -0.033703\n1.571420 4.709221 -0.015023\n-0.053741 13.578675 2.719058\nZr Mn N\n1 1 2\ndirect\n0.999964 0.000019 0.499997 Zr\n0.000103 0.999813 0.000019 Mn\n0.001830 0.998021 0.260095 N\n0.998103 0.002046 0.739890 N\n",
"nsites": 4,
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"elements": [
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"Mn",
"N"
],
"chemical_system": "Mn-N-Zr",
"density": 7.1581120489411,
"density_atomic": 0.09899709651833467,
"volume": 40.405225412436046,
"volume_molar": 6.083148871830473,
"formula_full": "Zr1 Mn1 N2",
"formula_reduced": "ZrMnN2",
"formula_anonymous": "ABC2",
"energy": -38.47166412,
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"energy_above_hull": null,
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"energy_uncorrected": -37.74966412,
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"updated_at": "2021-11-28T01:35:09.107000Z",
"spacegroup": 166
},
{
"id": "mp-1247538",
"created_at": "2022-09-04T14:45:22.921584Z",
"structure_string": "Zr4 Mn4 N8\n1.0\n6.383050 0.000000 0.000000\n0.000000 7.390480 0.000000\n0.000000 0.000000 4.441506\nZr Mn N\n4 4 8\ndirect\n0.594869 0.370302 0.935534 Zr\n0.405131 0.629698 0.435534 Zr\n0.905131 0.870302 0.435534 Zr\n0.094869 0.129698 0.935534 Zr\n0.578225 0.873032 0.935808 Mn\n0.421775 0.126968 0.435808 Mn\n0.921775 0.373032 0.435808 Mn\n0.078225 0.626968 0.935808 Mn\n0.582457 0.378251 0.435605 N\n0.417543 0.621749 0.935605 N\n0.917543 0.878251 0.935605 N\n0.082457 0.121749 0.435605 N\n0.571818 0.878853 0.434052 N\n0.428182 0.121147 0.934052 N\n0.928182 0.378853 0.934052 N\n0.071818 0.621147 0.434052 N\n",
"nsites": 16,
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"elements": [
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"volume": 209.52273068402621,
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"formula_full": "Zr4 Mn4 N8",
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"spacegroup": 62
},
{
"id": "mp-1246691",
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"structure_string": "Zr2 Mn8 N8\n1.0\n5.161017 0.078212 0.055299\n2.018526 5.162670 0.587018\n1.607990 3.206008 7.661665\nZr Mn N\n2 8 8\ndirect\n0.748242 0.730500 0.828136 Zr\n0.251758 0.269500 0.171864 Zr\n0.715552 0.673753 0.244190 Mn\n0.284448 0.326247 0.755810 Mn\n0.766830 0.141134 0.940170 Mn\n0.233170 0.858866 0.059830 Mn\n0.750644 0.470172 0.584360 Mn\n0.249356 0.529828 0.415640 Mn\n0.251817 0.908337 0.598530 Mn\n0.748183 0.091663 0.401470 Mn\n0.005355 0.689616 0.586297 N\n0.994645 0.310384 0.413703 N\n0.961700 0.739928 0.024402 N\n0.038300 0.260072 0.975598 N\n0.496633 0.509899 0.794180 N\n0.503367 0.490101 0.205820 N\n0.534600 0.867353 0.386807 N\n0.465400 0.132647 0.613193 N\n",
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"formula_full": "Zr2 Mn8 N8",
"formula_reduced": "Zr(MnN)4",
"formula_anonymous": "AB4C4",
"energy": -168.69623231,
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"updated_at": "2021-11-28T01:35:24.313000Z",
"spacegroup": 2
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{
"id": "mp-1215315",
"created_at": "2022-09-04T14:48:24.080553Z",
"structure_string": "Zr4 Mn4 Ni4\n1.0\n2.433147 -4.372490 0.000000\n2.433147 4.372490 0.000000\n0.000000 0.000000 8.054999\nZr Mn Ni\n4 4 4\ndirect\n0.335112 0.664888 0.188053 Zr\n0.664142 0.335858 0.310532 Zr\n0.664142 0.335858 0.689468 Zr\n0.335112 0.664888 0.811947 Zr\n0.004481 0.995519 0.244447 Mn\n0.004481 0.995519 0.755553 Mn\n0.827767 0.666584 0.000000 Mn\n0.333416 0.172233 0.000000 Mn\n0.828523 0.171477 0.000000 Ni\n0.167626 0.331884 0.500000 Ni\n0.668116 0.832374 0.500000 Ni\n0.165652 0.834348 0.500000 Ni\n",
"nsites": 12,
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"elements": [
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"volume": 171.39283374052147,
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"formula_full": "Zr4 Mn4 Ni4",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy": -97.31647838,
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"spacegroup": 38
},
{
"id": "mp-1215234",
"created_at": "2022-09-04T14:44:30.113472Z",
"structure_string": "Zr2 Mn2 Ni2\n1.0\n-3.535195 0.003962 -3.544361\n3.535195 -3.544361 0.003962\n-3.535195 -3.544361 0.003962\nZr Mn Ni\n2 2 2\ndirect\n0.500000 0.748717 0.751283 Zr\n0.000000 0.001283 0.998717 Zr\n0.750000 0.375000 0.875000 Mn\n0.250000 0.375000 0.375000 Mn\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
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"volume": 88.82162731708873,
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"formula_full": "Zr2 Mn2 Ni2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:45.499000Z",
"spacegroup": 74
},
{
"id": "mp-754513",
"created_at": "2022-09-04T14:46:54.946516Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n2.759135 -4.725546 -0.000077\n5.805890 0.221869 0.158163\n-2.759216 1.556972 4.461558\nZr Mn O\n2 2 6\ndirect\n0.796186 0.611392 0.203742 Zr\n0.296090 0.111710 0.703857 Zr\n0.512189 0.463540 0.487835 Mn\n0.012365 0.962613 0.987435 Mn\n0.186206 0.308748 0.415155 O\n0.920368 0.308747 0.813916 O\n0.420311 0.808560 0.914979 O\n0.584984 0.308554 0.079655 O\n0.084747 0.808795 0.313934 O\n0.685953 0.808545 0.579493 O\n",
"nsites": 10,
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"elements": [
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"density": 5.09657261750533,
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"volume": 126.52058400805868,
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"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-754980",
"created_at": "2022-09-04T14:40:00.435123Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n-2.565517 4.860585 -0.000073\n-2.565506 1.753164 4.533303\n3.258159 4.827080 -0.023025\nZr Mn O\n2 2 6\ndirect\n0.710196 0.144902 0.434718 Zr\n0.289800 0.855102 0.565288 Zr\n0.718404 0.640797 0.922420 Mn\n0.281652 0.359169 0.077495 Mn\n0.507711 0.446910 0.259856 O\n0.785521 0.767551 0.259850 O\n0.187062 0.045380 0.259853 O\n0.812919 0.954629 0.740174 O\n0.214460 0.232462 0.740178 O\n0.492275 0.553099 0.740169 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Zr",
"density": 5.047528871660136,
"density_atomic": 0.07827794347345884,
"volume": 127.74990701423613,
"volume_molar": 7.693279221166414,
"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
"energy": -95.6466298,
"energy_per_atom": -9.56466298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.1886298,
"band_gap": 2.8184,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.762000Z",
"spacegroup": 148
},
{
"id": "mp-1194670",
"created_at": "2022-09-04T14:43:13.397695Z",
"structure_string": "Zr2 Mn2 O10 F12\n1.0\n3.701906 7.232750 0.000000\n-3.701906 7.232750 0.000000\n0.000000 4.562263 7.266129\nZr Mn O F\n2 2 10 12\ndirect\n0.749715 0.250285 0.500000 Zr\n0.250285 0.749715 0.500000 Zr\n0.228481 0.228481 0.882081 Mn\n0.771519 0.771519 0.117919 Mn\n0.020240 0.682953 0.060322 O\n0.682953 0.020240 0.060322 O\n0.979760 0.317047 0.939678 O\n0.317047 0.979760 0.939678 O\n0.276647 0.276647 0.010294 O\n0.723353 0.723353 0.989706 O\n0.756444 0.756444 0.539557 O\n0.243556 0.243556 0.460443 O\n0.330353 0.330353 0.319768 O\n0.669647 0.669647 0.680232 O\n0.844597 0.205654 0.701878 F\n0.205654 0.844597 0.701878 F\n0.155403 0.794346 0.298122 F\n0.794346 0.155403 0.298122 F\n0.492605 0.492605 0.367221 F\n0.507395 0.507395 0.632779 F\n0.900557 0.900557 0.611454 F\n0.099443 0.099443 0.388546 F\n0.167325 0.497036 0.676182 F\n0.497036 0.167325 0.676182 F\n0.832675 0.502964 0.323818 F\n0.502964 0.832675 0.323818 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O-Zr",
"density": 2.9032667745884555,
"density_atomic": 0.06682075950298792,
"volume": 389.10063569147843,
"volume_molar": 9.012379992075243,
"formula_full": "Zr2 Mn2 O10 F12",
"formula_reduced": "ZrMnO5F6",
"formula_anonymous": "ABC5D6",
"energy": -155.07080704,
"energy_per_atom": -5.964261809230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.58080704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.356161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.958000Z",
"spacegroup": 12
}
]
}