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{
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{
"id": "mp-2116",
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"structure_string": "Zr2 Mn4\n1.0\n0.000000 3.517808 3.517808\n3.517808 0.000000 3.517808\n3.517808 3.517808 0.000000\nZr Mn\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n",
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"formula_full": "Zr2 Mn4",
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{
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"created_at": "2022-09-04T14:43:23.683127Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n3.392834 -5.600151 0.000000\n3.392834 5.600151 0.000000\n0.000000 0.000000 8.413309\nZr Mn Tl F\n2 2 2 14\ndirect\n0.192636 0.807364 0.750000 Zr\n0.807364 0.192636 0.250000 Zr\n0.812331 0.187669 0.750000 Mn\n0.187669 0.812331 0.250000 Mn\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.447547 0.156250 0.750000 F\n0.804356 0.195644 0.494290 F\n0.474794 0.166601 0.250000 F\n0.833399 0.525206 0.250000 F\n0.525206 0.833399 0.750000 F\n0.195644 0.804356 0.505710 F\n0.195644 0.804356 0.994290 F\n0.007681 0.992319 0.750000 F\n0.156250 0.447547 0.250000 F\n0.804356 0.195644 0.005710 F\n0.992319 0.007681 0.250000 F\n0.166601 0.474794 0.750000 F\n0.843750 0.552453 0.750000 F\n0.552453 0.843750 0.250000 F\n",
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"elements": [
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"chemical_system": "F-Mn-Tl-Zr",
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"volume": 319.7121818484772,
"volume_molar": 9.626758808891234,
"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
"formula_anonymous": "ABCD7",
"energy": -133.92672022,
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"updated_at": "2021-11-28T01:36:17.170000Z",
"spacegroup": 63
},
{
"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": [
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"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,
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"energy_above_hull": null,
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"energy_uncorrected": -88.1886298,
"band_gap": 2.8184,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.762000Z",
"spacegroup": 148
},
{
"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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"O"
],
"chemical_system": "Mn-O-Zr",
"density": 5.09657261750533,
"density_atomic": 0.07903852229581121,
"volume": 126.52058400805868,
"volume_molar": 7.619247659339343,
"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
"energy": -95.69091926,
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"energy_above_hull": null,
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"energy_uncorrected": -88.23291925999999,
"band_gap": 2.7067999999999994,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:52.082000Z",
"spacegroup": 161
},
{
"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": [
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"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,
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"energy_uncorrected": -144.58080704,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.958000Z",
"spacegroup": 12
},
{
"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",
"nsites": 6,
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"elements": [
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"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Zr",
"density": 7.659631549281037,
"density_atomic": 0.06755111543476121,
"volume": 88.82162731708873,
"volume_molar": 8.914939037262824,
"formula_full": "Zr2 Mn2 Ni2",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy": -48.61825472999999,
"energy_per_atom": -8.103042454999999,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.499000Z",
"spacegroup": 74
},
{
"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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"H",
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],
"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,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:03.132000Z",
"spacegroup": 5
},
{
"id": "mp-1097316",
"created_at": "2022-09-04T14:46:53.487070Z",
"structure_string": "Zr2 Mn1 Tc1\n1.0\n-4.672885 5.830367 8.373438\n4.672885 -5.830367 8.373438\n4.672885 5.830367 -8.373438\nZr Mn Tc\n2 1 1\ndirect\n0.000000 0.262009 0.262009 Zr\n0.000000 0.737991 0.737991 Zr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Mn",
"Tc"
],
"chemical_system": "Mn-Tc-Zr",
"density": 0.6103083324325712,
"density_atomic": 0.004383441399513142,
"volume": 912.5250312332839,
"volume_molar": 137.38385462775582,
"formula_full": "Zr2 Mn1 Tc1",
"formula_reduced": "Zr2MnTc",
"formula_anonymous": "ABC2",
"energy": -23.04586184,
"energy_per_atom": -5.76146546,
"energy_above_hull": null,
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"energy_uncorrected": -23.04586184,
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"updated_at": "2021-11-28T01:37:44.132000Z",
"spacegroup": 71
},
{
"id": "mp-1097305",
"created_at": "2022-09-04T14:45:25.394433Z",
"structure_string": "Zr2 Mn1 Os1\n1.0\n-4.834050 5.406869 7.789081\n4.834050 -5.406869 7.789081\n4.834050 5.406869 -7.789081\nZr Mn Os\n2 1 1\ndirect\n0.000000 0.258643 0.258643 Zr\n0.000000 0.741357 0.741357 Zr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"Mn",
"Os"
],
"chemical_system": "Mn-Os-Zr",
"density": 0.8719666861443328,
"density_atomic": 0.00491198231236303,
"volume": 814.3351798992333,
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"formula_full": "Zr2 Mn1 Os1",
"formula_reduced": "Zr2MnOs",
"formula_anonymous": "ABC2",
"energy": -23.72413903,
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"updated_at": "2021-11-28T01:36:53.555000Z",
"spacegroup": 71
},
{
"id": "mp-1215517",
"created_at": "2022-09-04T14:42:42.121359Z",
"structure_string": "Zr2 Mn1 Fe3\n1.0\n4.367401 -2.487590 0.000000\n4.367401 2.487590 0.000000\n2.950517 0.000000 4.068998\nZr Mn Fe\n2 1 3\ndirect\n0.124582 0.124582 0.124582 Zr\n0.875418 0.875418 0.875418 Zr\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n",
"nsites": 6,
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"elements": [
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"density": 7.605015488681822,
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"volume": 88.4136547929032,
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"formula_full": "Zr2 Mn1 Fe3",
"formula_reduced": "Zr2MnFe3",
"formula_anonymous": "AB2C3",
"energy": -53.20322306,
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"spacegroup": 166
},
{
"id": "mp-1216500",
"created_at": "2022-09-04T14:44:11.491287Z",
"structure_string": "Zr2 Mn12 Ga1 Sn11\n1.0\n-2.680279 -4.656039 0.000000\n-5.374460 0.008025 0.000000\n0.000000 0.000000 -17.858234\nZr Mn Ga Sn\n2 12 1 11\ndirect\n0.999829 0.000189 0.250000 Zr\n0.999898 0.000055 0.750000 Zr\n0.503944 0.992074 0.129760 Mn\n0.499882 0.000008 0.625491 Mn\n0.992030 0.503823 0.129756 Mn\n0.000019 0.500071 0.625474 Mn\n0.504010 0.503831 0.129768 Mn\n0.499900 0.500226 0.625489 Mn\n0.503944 0.992074 0.370240 Mn\n0.499882 0.000008 0.874509 Mn\n0.992030 0.503823 0.370244 Mn\n0.000019 0.500071 0.874526 Mn\n0.504010 0.503831 0.370232 Mn\n0.499900 0.500226 0.874511 Mn\n0.666503 0.666392 0.250000 Ga\n0.000089 0.999931 0.086314 Sn\n0.000190 0.999843 0.584783 Sn\n0.000089 0.999931 0.413686 Sn\n0.000190 0.999843 0.915217 Sn\n0.666449 0.666693 0.001455 Sn\n0.666449 0.666693 0.498545 Sn\n0.333475 0.333340 0.002948 Sn\n0.333475 0.333340 0.497052 Sn\n0.666244 0.667059 0.750000 Sn\n0.333419 0.333662 0.250000 Sn\n0.333735 0.332964 0.750000 Sn\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Ga-Mn-Sn-Zr",
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"volume": 447.2631243767331,
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"formula_full": "Zr2 Mn12 Ga1 Sn11",
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"formula_anonymous": "AB2C11D12",
"energy": -177.09480884,
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"spacegroup": 187
},
{
"id": "mp-715",
"created_at": "2022-09-04T14:44:53.039166Z",
"structure_string": "Zr2 Ir4\n1.0\n0.000000 3.718669 3.718669\n3.718669 0.000000 3.718669\n3.718669 3.718669 0.000000\nZr Ir\n2 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.625000 0.125000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Ir"
],
"chemical_system": "Ir-Zr",
"density": 15.359650468177957,
"density_atomic": 0.058338960246058856,
"volume": 102.8472220741256,
"volume_molar": 10.322674135089391,
"formula_full": "Zr2 Ir4",
"formula_reduced": "ZrIr2",
"formula_anonymous": "AB2",
"energy": -56.60807919,
"energy_per_atom": -9.434679865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.60807919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.883000Z",
"spacegroup": 227
}
]
}