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{
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{
"id": "mp-1216626",
"created_at": "2022-09-04T14:47:59.866779Z",
"structure_string": "Tm1 Cr2 Fe10\n1.0\n0.000000 0.000000 4.690115\n-4.215865 4.185310 2.345058\n-4.215865 -4.185310 -2.345058\nTm Cr Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.367269 0.367269 Cr\n0.000000 0.632731 0.632731 Cr\n0.724312 0.775688 0.224312 Fe\n0.275688 0.224312 0.775688 Fe\n0.500000 0.773554 0.773554 Fe\n0.500000 0.226446 0.226446 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641093 0.358907 0.641093 Fe\n0.358907 0.641093 0.358907 Fe\n",
"nsites": 13,
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"Cr",
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"density": 8.341016513511653,
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"volume": 165.5113625081939,
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"formula_full": "Tm1 Cr2 Fe10",
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"spacegroup": 71
},
{
"id": "mp-1234512",
"created_at": "2022-09-04T14:47:59.868560Z",
"structure_string": "Mg1 Mn6 Nb4 O18\n1.0\n5.367558 -0.074728 -0.257555\n-2.747113 4.786963 0.464523\n-0.730381 1.106840 15.262002\nMg Mn Nb O\n1 6 4 18\ndirect\n0.023127 0.927027 0.512170 Mg\n0.597975 0.319803 0.681924 Mn\n0.677418 0.397485 0.978619 Mn\n0.699010 0.272230 0.453908 Mn\n0.348825 0.575989 0.487957 Mn\n0.351174 0.722375 0.006430 Mn\n0.678635 0.354965 0.180826 Mn\n0.005273 0.116551 0.870932 Nb\n0.014719 0.003752 0.138696 Nb\n0.933067 0.967855 0.678973 Nb\n0.019891 0.994740 0.331780 Nb\n0.373800 0.349304 0.089733 O\n0.691207 0.777865 0.925736 O\n0.958672 0.243970 0.235913 O\n0.343724 0.077825 0.245185 O\n0.977991 0.675110 0.094175 O\n0.670215 0.645023 0.588516 O\n0.722140 0.059459 0.753181 O\n0.029746 0.411499 0.922705 O\n0.044067 0.686751 0.427172 O\n0.296427 0.031794 0.617030 O\n0.244039 0.205451 0.760613 O\n0.935415 0.218729 0.563774 O\n0.805391 0.707212 0.246868 O\n0.297100 0.062432 0.936604 O\n0.711956 0.049825 0.081064 O\n0.719575 0.942996 0.407606 O\n0.312105 0.253430 0.416813 O\n0.850652 0.615216 0.746933 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Nb",
"O"
],
"chemical_system": "Mg-Mn-Nb-O",
"density": 4.358371813500021,
"density_atomic": 0.07509808470708261,
"volume": 386.161645974241,
"volume_molar": 8.01903375231092,
"formula_full": "Mg1 Mn6 Nb4 O18",
"formula_reduced": "MgMn6Nb4O18",
"formula_anonymous": "AB4C6D18",
"energy": -258.15102965,
"energy_per_atom": -8.901759643103448,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.8734,
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"is_magnetic": true,
"total_magnetization": 27.9999996,
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"updated_at": "2021-11-28T01:38:29.409000Z",
"spacegroup": 1
},
{
"id": "mp-1212031",
"created_at": "2022-09-04T14:47:59.872722Z",
"structure_string": "K2 Ca2 Mg1 H2 S4 O16\n1.0\n6.963545 0.000000 0.000000\n-2.841062 6.391160 0.000000\n-2.256118 -2.710162 8.210823\nK Ca Mg H S O\n2 2 1 2 4 16\ndirect\n0.713435 0.481154 0.433600 K\n0.286565 0.518846 0.566400 K\n0.874697 0.136390 0.752325 Ca\n0.125303 0.863610 0.247675 Ca\n0.500000 0.000000 0.000000 Mg\n0.462222 0.666766 0.919060 H\n0.537778 0.333234 0.080940 H\n0.687183 0.946613 0.357829 S\n0.312817 0.053387 0.642171 S\n0.935110 0.687246 0.859469 S\n0.064890 0.312754 0.140531 S\n0.172310 0.870764 0.958186 O\n0.827690 0.129236 0.041814 O\n0.810529 0.771447 0.751345 O\n0.189471 0.228553 0.248655 O\n0.780611 0.828680 0.270438 O\n0.219389 0.171320 0.729562 O\n0.512459 0.972173 0.231073 O\n0.487541 0.027827 0.768927 O\n0.830626 0.623013 0.979375 O\n0.169374 0.376987 0.020625 O\n0.945975 0.503608 0.756336 O\n0.054025 0.496392 0.243664 O\n0.576034 0.821213 0.455611 O\n0.423966 0.178787 0.544389 O\n0.137919 0.829615 0.531796 O\n0.862081 0.170385 0.468204 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Ca",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-S",
"density": 2.585273496770229,
"density_atomic": 0.07388682374569264,
"volume": 365.42374717486774,
"volume_molar": 8.150493490865577,
"formula_full": "K2 Ca2 Mg1 H2 S4 O16",
"formula_reduced": "K2Ca2MgH2(SO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -167.19745096,
"energy_per_atom": -6.192498183703703,
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"is_stable": null,
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"energy_uncorrected": -156.20545096,
"band_gap": 2.4694000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.865000Z",
"spacegroup": 2
},
{
"id": "mp-760127",
"created_at": "2022-09-04T14:47:59.953295Z",
"structure_string": "Li16 Mn8 P12 O48\n1.0\n8.755857 0.000000 0.000000\n0.000000 8.903928 0.000000\n0.000000 8.700747 12.546900\nLi Mn P O\n16 8 12 48\ndirect\n0.942060 0.154484 0.790173 Li\n0.575753 0.737153 0.212617 Li\n0.236718 0.482606 0.317876 Li\n0.262564 0.104649 0.677703 Li\n0.762564 0.895351 0.822297 Li\n0.736718 0.517394 0.182124 Li\n0.075753 0.262847 0.287383 Li\n0.442060 0.845516 0.709827 Li\n0.557940 0.154484 0.290173 Li\n0.924247 0.737153 0.712617 Li\n0.263282 0.482606 0.817876 Li\n0.237436 0.104649 0.177703 Li\n0.737436 0.895351 0.322297 Li\n0.763282 0.517394 0.682124 Li\n0.424247 0.262847 0.787383 Li\n0.057940 0.845516 0.209827 Li\n0.949105 0.145521 0.604791 Mn\n0.449105 0.854479 0.895209 Mn\n0.550895 0.145521 0.104791 Mn\n0.050895 0.854479 0.395209 Mn\n0.047428 0.643655 0.104531 Mn\n0.547428 0.356345 0.395469 Mn\n0.452572 0.643655 0.604531 Mn\n0.952572 0.356345 0.895469 Mn\n0.750620 0.947995 0.000043 P\n0.607860 0.247836 0.649103 P\n0.894256 0.551193 0.348840 P\n0.107860 0.752164 0.850897 P\n0.394256 0.448807 0.151160 P\n0.250620 0.052005 0.499957 P\n0.749380 0.947995 0.500043 P\n0.605744 0.551193 0.848840 P\n0.892140 0.247836 0.149103 P\n0.105744 0.448807 0.651160 P\n0.392140 0.752164 0.350897 P\n0.249380 0.052005 0.999957 P\n0.138575 0.893310 0.072136 O\n0.337620 0.032821 0.917624 O\n0.098626 0.259637 0.664044 O\n0.409891 0.613053 0.320760 O\n0.643264 0.946777 0.917970 O\n0.771860 0.157548 0.691089 O\n0.597125 0.334240 0.531152 O\n0.735769 0.543248 0.305223 O\n0.828327 0.759456 0.069203 O\n0.921024 0.387537 0.462100 O\n0.023976 0.564425 0.274419 O\n0.480209 0.100513 0.712480 O\n0.980209 0.899487 0.787520 O\n0.523976 0.435575 0.225581 O\n0.421024 0.612463 0.037900 O\n0.328327 0.240544 0.430797 O\n0.097125 0.665760 0.968848 O\n0.235769 0.456752 0.194777 O\n0.271860 0.842452 0.808911 O\n0.143264 0.053223 0.582030 O\n0.598626 0.740363 0.835956 O\n0.909891 0.386947 0.179240 O\n0.837620 0.967179 0.582376 O\n0.638575 0.106690 0.427864 O\n0.361425 0.893310 0.572136 O\n0.162380 0.032821 0.417624 O\n0.090109 0.613053 0.820760 O\n0.401374 0.259637 0.164044 O\n0.856736 0.946777 0.417970 O\n0.728140 0.157548 0.191089 O\n0.764231 0.543248 0.805223 O\n0.902875 0.334240 0.031152 O\n0.671673 0.759456 0.569203 O\n0.578976 0.387537 0.962100 O\n0.476024 0.564425 0.774419 O\n0.019791 0.100513 0.212480 O\n0.519791 0.899487 0.287520 O\n0.976024 0.435575 0.725581 O\n0.078976 0.612463 0.537900 O\n0.171673 0.240544 0.930797 O\n0.264231 0.456752 0.694777 O\n0.402875 0.665760 0.468848 O\n0.228140 0.842452 0.308911 O\n0.356736 0.053223 0.082030 O\n0.590109 0.386947 0.679240 O\n0.901374 0.740363 0.335956 O\n0.662380 0.967179 0.082376 O\n0.861425 0.106690 0.927864 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.869292021149903,
"density_atomic": 0.08587416947371508,
"volume": 978.1753991310654,
"volume_molar": 7.012749930400545,
"formula_full": "Li16 Mn8 P12 O48",
"formula_reduced": "Li4Mn2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -623.7924715300001,
"energy_per_atom": -7.42610085154762,
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"updated_at": "2021-11-28T01:38:24.322000Z",
"spacegroup": 14
},
{
"id": "mp-9318",
"created_at": "2022-09-04T14:48:00.286379Z",
"structure_string": "K2 Zr2 Cu2 Se6\n1.0\n1.953658 -7.477369 0.000000\n1.953658 7.477369 0.000000\n0.000000 0.000000 10.241768\nK Zr Cu Se\n2 2 2 6\ndirect\n0.250727 0.749273 0.750000 K\n0.749273 0.250727 0.250000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.531487 0.468513 0.750000 Cu\n0.468513 0.531487 0.250000 Cu\n0.622402 0.377598 0.945923 Se\n0.068291 0.931709 0.250000 Se\n0.377598 0.622402 0.445923 Se\n0.377598 0.622402 0.054077 Se\n0.622402 0.377598 0.554077 Se\n0.931709 0.068291 0.750000 Se\n",
"nsites": 12,
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"elements": [
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"Zr",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Se-Zr",
"density": 4.780797872695508,
"density_atomic": 0.04010319401529432,
"volume": 299.22803643578885,
"volume_molar": 15.016611289622743,
"formula_full": "K2 Zr2 Cu2 Se6",
"formula_reduced": "KZrCuSe3",
"formula_anonymous": "ABCD3",
"energy": -64.65051833999999,
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"updated_at": "2021-11-28T01:38:29.785000Z",
"spacegroup": 63
},
{
"id": "mp-1212893",
"created_at": "2022-09-04T14:47:59.879591Z",
"structure_string": "Dy4 B28 Mo12\n1.0\n0.000000 -3.109902 0.000000\n-11.021484 0.000000 0.000000\n0.000000 0.000000 -12.910293\nDy B Mo\n4 28 12\ndirect\n0.750000 0.551142 0.308143 Dy\n0.250000 0.448858 0.691857 Dy\n0.250000 0.948858 0.808143 Dy\n0.750000 0.051142 0.191857 Dy\n0.750000 0.750578 0.173545 B\n0.250000 0.249422 0.826455 B\n0.250000 0.749422 0.673545 B\n0.750000 0.250578 0.326455 B\n0.750000 0.932165 0.383939 B\n0.250000 0.067835 0.616061 B\n0.250000 0.567835 0.883939 B\n0.750000 0.432165 0.116061 B\n0.750000 0.989493 0.637453 B\n0.250000 0.010507 0.362547 B\n0.250000 0.510507 0.137453 B\n0.750000 0.489493 0.862547 B\n0.750000 0.769649 0.418095 B\n0.250000 0.230351 0.581905 B\n0.250000 0.730351 0.918095 B\n0.750000 0.269649 0.081905 B\n0.750000 0.962656 0.982002 B\n0.250000 0.037344 0.017998 B\n0.250000 0.537344 0.482002 B\n0.750000 0.462656 0.517998 B\n0.750000 0.813047 0.933390 B\n0.250000 0.186953 0.066610 B\n0.250000 0.686953 0.433390 B\n0.750000 0.313047 0.566610 B\n0.750000 0.833873 0.667130 B\n0.250000 0.166127 0.332870 B\n0.250000 0.666127 0.167130 B\n0.750000 0.333873 0.832870 B\n0.750000 0.117743 0.473064 Mo\n0.250000 0.882257 0.526936 Mo\n0.250000 0.382257 0.973064 Mo\n0.750000 0.617743 0.026936 Mo\n0.750000 0.659586 0.563852 Mo\n0.250000 0.340414 0.436148 Mo\n0.250000 0.840414 0.063852 Mo\n0.750000 0.159586 0.936148 Mo\n0.750000 0.684786 0.798243 Mo\n0.250000 0.315214 0.201757 Mo\n0.250000 0.815214 0.298243 Mo\n0.750000 0.184786 0.701757 Mo\n",
"nsites": 44,
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"volume": 442.50978337766725,
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"formula_full": "Dy4 B28 Mo12",
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"updated_at": "2021-11-28T01:38:29.681000Z",
"spacegroup": 62
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{
"id": "mp-18804",
"created_at": "2022-09-04T14:47:59.891793Z",
"structure_string": "Ba2 Dy2 Co8 O14\n1.0\n3.196843 -5.537094 0.000000\n3.196843 5.537094 0.000000\n0.000000 0.000000 10.423449\nBa Dy Co O\n2 2 8 14\ndirect\n0.333333 0.666667 0.978942 Ba\n0.666667 0.333333 0.478942 Ba\n0.333333 0.666667 0.375813 Dy\n0.666667 0.333333 0.875813 Dy\n0.830636 0.169364 0.186186 Co\n0.661272 0.830636 0.686186 Co\n0.169364 0.338728 0.686186 Co\n0.830636 0.661272 0.186186 Co\n0.338728 0.169364 0.186186 Co\n0.169364 0.830636 0.686186 Co\n0.000000 0.000000 0.941288 Co\n0.000000 0.000000 0.441288 Co\n0.832707 0.167293 0.002048 O\n0.665413 0.832707 0.502048 O\n0.167293 0.334587 0.502048 O\n0.832707 0.665413 0.002048 O\n0.334587 0.167293 0.002048 O\n0.167293 0.832707 0.502048 O\n0.000000 0.000000 0.743212 O\n0.000000 0.000000 0.243212 O\n0.508640 0.491360 0.258714 O\n0.017279 0.508640 0.758714 O\n0.491360 0.982721 0.758714 O\n0.508640 0.017279 0.258714 O\n0.491360 0.508640 0.758714 O\n0.982721 0.491360 0.258714 O\n",
"nsites": 26,
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"formula_full": "Ba2 Dy2 Co8 O14",
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},
{
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}