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{
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"results": [
{
"id": "mp-1236305",
"created_at": "2022-09-04T14:47:13.944207Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.422699 -0.014286 0.052476\n-0.017827 5.541035 -0.204999\n0.073420 -0.272999 7.927869\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.460392 0.298540 0.919048 Li\n0.522597 0.544676 0.252289 Tb\n0.989336 0.052230 0.242249 Tb\n0.523205 0.573983 0.677300 Tb\n0.000671 0.989706 0.725146 Tb\n0.010792 0.512199 0.489368 Al\n0.513126 0.929364 0.012234 Al\n0.006057 0.482962 0.997568 Fe\n0.489570 0.033749 0.484749 Fe\n0.386963 0.938831 0.228833 O\n0.109681 0.456525 0.254875 O\n0.588441 0.987899 0.784678 O\n0.916435 0.552246 0.755562 O\n0.794117 0.761151 0.078279 O\n0.729521 0.320410 0.454249 O\n0.211933 0.260989 0.559412 O\n0.355470 0.622902 0.948517 O\n0.170805 0.137725 0.964580 O\n0.245284 0.748099 0.534753 O\n0.777016 0.783864 0.463289 O\n0.698589 0.250048 0.074809 O\n",
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{
"id": "mp-1021318",
"created_at": "2022-09-04T14:47:13.945675Z",
"structure_string": "Mg12 Ti2 Ga2\n1.0\n4.840166 0.000000 0.000000\n0.000000 6.312035 0.000000\n0.000000 0.000000 10.899640\nMg Ti Ga\n12 2 2\ndirect\n0.000000 0.253826 0.917792 Mg\n0.000000 0.746174 0.917792 Mg\n0.000000 0.500000 0.166753 Mg\n0.500000 0.244436 0.085916 Mg\n0.500000 0.755564 0.085916 Mg\n0.500000 0.500000 0.332621 Mg\n0.000000 0.753826 0.417792 Mg\n0.000000 0.246174 0.417792 Mg\n0.000000 0.000000 0.666753 Mg\n0.500000 0.744436 0.585916 Mg\n0.500000 0.255564 0.585916 Mg\n0.500000 0.000000 0.832621 Mg\n0.000000 0.500000 0.676091 Ti\n0.000000 0.000000 0.176091 Ti\n0.500000 0.500000 0.817119 Ga\n0.500000 0.000000 0.317119 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Mg-Ti",
"density": 2.6271570142972074,
"density_atomic": 0.04804831628330896,
"volume": 332.99814098913777,
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"formula_full": "Mg12 Ti2 Ga2",
"formula_reduced": "Mg6TiGa",
"formula_anonymous": "ABC6",
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"band_gap": 0.0,
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"total_magnetization": 1.0892136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.079000Z",
"spacegroup": 38
},
{
"id": "mp-1185099",
"created_at": "2022-09-04T14:47:13.947583Z",
"structure_string": "K2 Hg6\n1.0\n3.575262 -6.192535 0.000000\n3.575262 6.192535 0.000000\n0.000000 0.000000 5.768071\nK Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n0.312108 0.156054 0.750000 Hg\n0.843946 0.687892 0.750000 Hg\n0.156054 0.843946 0.250000 Hg\n0.687892 0.843946 0.250000 Hg\n0.156054 0.312108 0.250000 Hg\n0.843946 0.156054 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-K",
"density": 8.333183536537417,
"density_atomic": 0.03132225716471563,
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"formula_full": "K2 Hg6",
"formula_reduced": "KHg3",
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"spacegroup": 194
},
{
"id": "mp-1666644",
"created_at": "2022-09-04T14:47:13.947341Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.213142 0.114191 0.772022\n-2.379144 5.491825 0.770200\n-3.107102 -5.439380 13.754225\nLi Mn O\n14 10 24\ndirect\n0.333354 0.166671 0.333326 Li\n0.833354 0.666637 0.833334 Li\n0.573934 0.167780 0.082216 Li\n0.103683 0.663998 0.589306 Li\n0.563015 0.669389 0.077352 Li\n0.092761 0.165556 0.584475 Li\n0.748606 0.011113 0.251655 Li\n0.233954 0.519658 0.751425 Li\n0.918218 0.322227 0.415029 Li\n0.432614 0.813638 0.915247 Li\n0.919594 0.839920 0.412569 Li\n0.421107 0.342490 0.908772 Li\n0.747101 0.493462 0.254094 Li\n0.245542 0.990848 0.757861 Li\n0.833158 0.166612 0.833376 Mn\n0.333450 0.666676 0.333351 Mn\n0.498164 0.502225 0.498068 Mn\n0.992172 0.998501 0.998373 Mn\n0.168445 0.831125 0.168591 Mn\n0.674373 0.334770 0.668254 Mn\n0.495522 0.007674 0.497855 Mn\n0.992411 0.503568 0.996380 Mn\n0.171108 0.325688 0.168804 Mn\n0.674491 0.829737 0.670312 Mn\n0.277965 0.317472 0.050658 O\n0.743641 0.842870 0.540229 O\n0.923045 0.490484 0.126431 O\n0.388631 0.015879 0.615997 O\n0.415401 0.165456 0.203416 O\n0.945797 0.647992 0.702797 O\n0.251233 0.167922 0.463240 O\n0.720869 0.685294 0.963854 O\n0.611104 0.984573 0.377598 O\n0.111219 0.483912 0.877302 O\n0.055591 0.348820 0.289074 O\n0.555366 0.849348 0.789378 O\n0.274994 0.816070 0.045979 O\n0.779361 0.314953 0.540883 O\n0.887285 0.018399 0.125766 O\n0.391732 0.517315 0.620694 O\n0.452540 0.644715 0.215252 O\n0.952397 0.146345 0.715024 O\n0.214191 0.688653 0.451415 O\n0.714236 0.186973 0.951661 O\n0.586365 0.520398 0.377258 O\n0.086644 0.022059 0.877620 O\n0.080312 0.812936 0.289408 O\n0.579951 0.311202 0.789039 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8694522972617627,
"density_atomic": 0.10853673736415077,
"volume": 442.24657167421174,
"volume_molar": 5.548481469269859,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.87509888,
"energy_per_atom": -7.080731226666667,
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"energy_uncorrected": -306.70709888,
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"updated_at": "2021-11-28T01:38:03.902000Z",
"spacegroup": 2
},
{
"id": "mp-13495",
"created_at": "2022-09-04T14:47:13.957789Z",
"structure_string": "Zr2 Pd2\n1.0\n1.670534 -5.221097 0.000000\n1.670534 5.221097 0.000000\n0.000000 0.000000 4.441156\nZr Pd\n2 2\ndirect\n0.857752 0.142248 0.750000 Zr\n0.142248 0.857752 0.250000 Zr\n0.588457 0.411543 0.750000 Pd\n0.411543 0.588457 0.250000 Pd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Pd-Zr",
"density": 8.472656953462202,
"density_atomic": 0.05163175487500231,
"volume": 77.47170340585525,
"volume_molar": 11.663637570675792,
"formula_full": "Zr2 Pd2",
"formula_reduced": "ZrPd",
"formula_anonymous": "AB",
"energy": -30.06300801,
"energy_per_atom": -7.5157520025,
"energy_above_hull": null,
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"energy_uncorrected": -30.06300801,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:58.918000Z",
"spacegroup": 63
},
{
"id": "mp-1093695",
"created_at": "2022-09-04T14:47:13.958505Z",
"structure_string": "Si1 Tc2 P1\n1.0\n-4.526845 4.997008 7.070081\n4.526845 -4.997008 7.070081\n4.526845 4.997008 -7.070081\nSi Tc P\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.255414 0.255414 Tc\n0.000000 0.744586 0.744586 Tc\n0.000000 0.500000 0.500000 P\n",
"nsites": 4,
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"elements": [
"Si",
"Tc",
"P"
],
"chemical_system": "P-Si-Tc",
"density": 0.6620642633062749,
"density_atomic": 0.006252733824931913,
"volume": 639.720178724153,
"volume_molar": 96.31212408223017,
"formula_full": "Si1 Tc2 P1",
"formula_reduced": "SiTc2P",
"formula_anonymous": "ABC2",
"energy": -21.19376115,
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"updated_at": "2021-11-28T01:37:51.795000Z",
"spacegroup": 71
},
{
"id": "mp-1185834",
"created_at": "2022-09-04T14:47:13.983807Z",
"structure_string": "Mg5 Se1\n1.0\n1.720512 5.420468 0.000000\n-1.720512 5.420468 0.000000\n0.000000 2.390487 7.551429\nMg Se\n5 1\ndirect\n0.023862 0.023862 0.060586 Mg\n0.339645 0.339645 0.895330 Mg\n0.656875 0.656875 0.708330 Mg\n0.950130 0.950130 0.545601 Mg\n0.279588 0.279588 0.327012 Mg\n0.583233 0.583233 0.296474 Se\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.363618346545565,
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"volume": 140.84895526972642,
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"formula_full": "Mg5 Se1",
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{
"id": "mp-1208966",
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"structure_string": "Sm12 Si8 Pd8\n1.0\n5.712678 0.000000 0.000000\n0.000000 8.078083 0.000000\n0.000000 0.000000 13.143081\nSm Si Pd\n12 8 8\ndirect\n0.642996 0.251213 0.250000 Sm\n0.357004 0.748787 0.750000 Sm\n0.357004 0.751213 0.250000 Sm\n0.642996 0.248787 0.750000 Sm\n0.129731 0.391463 0.104111 Sm\n0.870269 0.608537 0.895889 Sm\n0.870269 0.608537 0.604111 Sm\n0.870269 0.891463 0.395889 Sm\n0.129731 0.391463 0.395889 Sm\n0.129731 0.108537 0.604111 Sm\n0.129731 0.108537 0.895889 Sm\n0.870269 0.891463 0.104111 Sm\n0.148030 0.102798 0.250000 Si\n0.851970 0.897202 0.750000 Si\n0.851970 0.602798 0.250000 Si\n0.148030 0.397202 0.750000 Si\n0.669228 0.250000 0.000000 Si\n0.330772 0.750000 0.000000 Si\n0.330772 0.750000 0.500000 Si\n0.669228 0.250000 0.500000 Si\n0.382575 0.040199 0.091847 Pd\n0.617425 0.959801 0.908153 Pd\n0.617425 0.959801 0.591847 Pd\n0.617425 0.540199 0.408153 Pd\n0.382575 0.040199 0.408153 Pd\n0.382575 0.459801 0.591847 Pd\n0.382575 0.459801 0.908153 Pd\n0.617425 0.540199 0.091847 Pd\n",
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{
"id": "mp-569366",
"created_at": "2022-09-04T14:47:13.985809Z",
"structure_string": "Nb6 Tl2\n1.0\n5.363015 0.000000 0.000000\n0.000000 5.363015 0.000000\n0.000000 0.000000 5.363015\nNb Tl\n6 2\ndirect\n0.500000 0.750000 0.000000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.500000 0.250000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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"volume": 154.25066143022502,
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"formula_full": "Nb6 Tl2",
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"updated_at": "2021-11-28T01:37:54.513000Z",
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{
"id": "mp-1202996",
"created_at": "2022-09-04T14:47:13.999661Z",
"structure_string": "Nd6 Ge26 Rh8\n1.0\n9.118498 0.000000 0.000000\n0.000000 9.118498 0.000000\n0.000000 0.000000 9.118498\nNd Ge Rh\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Nd\n0.500000 0.250000 0.000000 Nd\n0.750000 0.000000 0.500000 Nd\n0.000000 0.500000 0.250000 Nd\n0.500000 0.750000 0.000000 Nd\n0.250000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.808264 0.350415 0.500000 Ge\n0.649585 0.500000 0.808264 Ge\n0.500000 0.191736 0.649585 Ge\n0.191736 0.649585 0.500000 Ge\n0.350415 0.500000 0.191736 Ge\n0.500000 0.808264 0.350415 Ge\n0.808264 0.649585 0.500000 Ge\n0.649585 0.500000 0.191736 Ge\n0.191736 0.350415 0.500000 Ge\n0.350415 0.500000 0.808264 Ge\n0.500000 0.808264 0.649585 Ge\n0.500000 0.191736 0.350415 Ge\n0.308264 0.000000 0.850415 Ge\n0.149585 0.308264 0.000000 Ge\n0.000000 0.149585 0.691736 Ge\n0.691736 0.000000 0.149585 Ge\n0.850415 0.691736 0.000000 Ge\n0.000000 0.850415 0.308264 Ge\n0.308264 0.000000 0.149585 Ge\n0.149585 0.691736 0.000000 Ge\n0.691736 0.000000 0.850415 Ge\n0.850415 0.308264 0.000000 Ge\n0.000000 0.149585 0.308264 Ge\n0.000000 0.850415 0.691736 Ge\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 40,
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},
{
"id": "mp-1246386",
"created_at": "2022-09-04T14:47:14.028477Z",
"structure_string": "Sb2 Pb6 N2\n1.0\n-3.779714 -3.645440 -4.959711\n3.779714 -3.645440 4.959711\n-3.779714 3.645440 4.959711\nSb Pb N\n2 6 2\ndirect\n0.002844 0.750000 0.752844 Sb\n0.997156 0.250000 0.247156 Sb\n0.500000 0.289389 0.289389 Pb\n0.000000 0.210611 0.710611 Pb\n0.500000 0.710611 0.710611 Pb\n0.000000 0.789389 0.289389 Pb\n0.567726 0.250000 0.817726 Pb\n0.432274 0.750000 0.182274 Pb\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n",
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"density_atomic": 0.03658261476266361,
"volume": 273.35388858551596,
"volume_molar": 16.461755943553346,
"formula_full": "Sb2 Pb6 N2",
"formula_reduced": "SbPb3N",
"formula_anonymous": "ABC3",
"energy": -44.315661950000006,
"energy_per_atom": -4.431566195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.20966195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.493000Z",
"spacegroup": 74
},
{
"id": "mp-1197665",
"created_at": "2022-09-04T14:47:14.052694Z",
"structure_string": "Mg2 Tl4 H24 Se4 O28\n1.0\n12.910125 0.000000 0.000000\n0.000000 6.475879 0.000000\n0.000000 2.603040 9.182553\nMg Tl H Se O\n2 4 24 4 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.141963 0.646537 0.620359 Tl\n0.641963 0.353463 0.879641 Tl\n0.858037 0.353463 0.379641 Tl\n0.358037 0.646537 0.120359 Tl\n0.411803 0.680038 0.709136 H\n0.911803 0.319962 0.790864 H\n0.588197 0.319962 0.290864 H\n0.088197 0.680038 0.209136 H\n0.374527 0.901571 0.737217 H\n0.874527 0.098429 0.762783 H\n0.625473 0.098429 0.262783 H\n0.125473 0.901571 0.237217 H\n0.403142 0.064895 0.237813 H\n0.903142 0.935105 0.262187 H\n0.596858 0.935105 0.762187 H\n0.096858 0.064895 0.737813 H\n0.317512 0.997436 0.360309 H\n0.817512 0.002564 0.139691 H\n0.682488 0.002564 0.639691 H\n0.182488 0.997436 0.860309 H\n0.558775 0.669341 0.400984 H\n0.058775 0.330659 0.099016 H\n0.441225 0.330659 0.599016 H\n0.941225 0.669341 0.900984 H\n0.638611 0.675183 0.525375 H\n0.138611 0.324817 0.974625 H\n0.361389 0.324817 0.474625 H\n0.861389 0.675183 0.025375 H\n0.358914 0.261408 0.905666 Se\n0.858914 0.738592 0.594334 Se\n0.641086 0.738592 0.094334 Se\n0.141086 0.261408 0.405666 Se\n0.257471 0.421599 0.910368 O\n0.757471 0.578401 0.589632 O\n0.742529 0.578401 0.089632 O\n0.242529 0.421599 0.410368 O\n0.426614 0.217321 0.060870 O\n0.926614 0.782679 0.439130 O\n0.573386 0.782679 0.939130 O\n0.073386 0.217321 0.560870 O\n0.438295 0.393374 0.770028 O\n0.938295 0.606626 0.729972 O\n0.561705 0.606626 0.229972 O\n0.061705 0.393374 0.270028 O\n0.318470 0.028847 0.877266 O\n0.818470 0.971153 0.622734 O\n0.681530 0.971153 0.122734 O\n0.181530 0.028847 0.377266 O\n0.396215 0.832826 0.661391 O\n0.896215 0.167174 0.838609 O\n0.603785 0.167174 0.338609 O\n0.103785 0.832826 0.161391 O\n0.391903 0.977383 0.339663 O\n0.891903 0.022617 0.160337 O\n0.608097 0.022617 0.660337 O\n0.108097 0.977383 0.839663 O\n0.566751 0.715820 0.490857 O\n0.066751 0.284180 0.009143 O\n0.433249 0.284180 0.509143 O\n0.933249 0.715820 0.990857 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se-Tl",
"density": 3.5779411879725713,
"density_atomic": 0.08076051375982797,
"volume": 767.7019017533806,
"volume_molar": 7.4567885710944335,
"formula_full": "Mg2 Tl4 H24 Se4 O28",
"formula_reduced": "MgTl2H12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -333.25107489,
"energy_per_atom": -5.375017336935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.01507489,
"band_gap": 3.9844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.845000Z",
"spacegroup": 14
}
]
}