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{
"id": "mp-1520112",
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"structure_string": "Tb1 Eu2 V1 O6\n1.0\n-0.000000 -4.118014 -4.118014\n4.118014 -0.000000 -4.118014\n4.118014 -4.118014 0.000000\nTb Eu V O\n1 2 1 6\ndirect\n0.000000 -0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 V\n0.731944 0.268056 0.268056 O\n0.268056 0.731944 0.731944 O\n0.731944 0.268056 0.731944 O\n0.268056 0.731944 0.268056 O\n0.731944 0.731944 0.268056 O\n0.268056 0.268056 0.731944 O\n",
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{
"id": "mp-695952",
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"structure_string": "Cr6 P8 O32\n1.0\n3.184378 9.561489 0.000000\n-3.184378 9.561489 0.000000\n0.000000 0.339490 10.756893\nCr P O\n6 8 32\ndirect\n0.363753 0.328048 0.251265 Cr\n0.671952 0.636247 0.248735 Cr\n0.636247 0.671952 0.748735 Cr\n0.328048 0.363753 0.751265 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.246944 0.582240 0.491600 P\n0.782596 0.815210 0.745340 P\n0.753056 0.417760 0.508400 P\n0.184790 0.217404 0.754660 P\n0.417760 0.753056 0.008400 P\n0.815210 0.782596 0.245340 P\n0.582240 0.246944 0.991600 P\n0.217404 0.184790 0.254660 P\n0.336878 0.964247 0.006292 O\n0.367173 0.460370 0.616532 O\n0.764787 0.722157 0.637828 O\n0.766529 0.201186 0.967897 O\n0.016847 0.670307 0.772213 O\n0.593253 0.590951 0.613883 O\n0.633249 0.052973 0.720647 O\n0.366751 0.947027 0.279353 O\n0.460370 0.367173 0.116532 O\n0.670307 0.016847 0.272213 O\n0.947027 0.366751 0.779353 O\n0.722157 0.764787 0.137828 O\n0.201186 0.766529 0.467897 O\n0.235213 0.277843 0.362172 O\n0.035753 0.663122 0.493708 O\n0.409049 0.406747 0.886117 O\n0.309510 0.208955 0.144711 O\n0.690490 0.791045 0.855289 O\n0.329693 0.983153 0.727787 O\n0.208955 0.309510 0.644711 O\n0.590951 0.593253 0.113883 O\n0.233471 0.798814 0.032103 O\n0.632827 0.539630 0.383468 O\n0.791045 0.690490 0.355289 O\n0.406747 0.409049 0.386117 O\n0.964247 0.336878 0.506292 O\n0.983153 0.329693 0.227787 O\n0.052973 0.633249 0.220647 O\n0.798814 0.233471 0.532103 O\n0.277843 0.235213 0.862172 O\n0.663122 0.035753 0.993708 O\n0.539630 0.632827 0.883468 O\n",
"nsites": 46,
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"formula_full": "Cr6 P8 O32",
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"spacegroup": 15
},
{
"id": "mp-1298536",
"created_at": "2022-09-04T14:42:42.918545Z",
"structure_string": "Li2 Fe4 O6\n1.0\n1.523919 2.639687 0.000186\n-4.584216 2.646967 0.070793\n-0.086451 0.050711 7.409014\nLi Fe O\n2 4 6\ndirect\n0.499827 0.488538 0.496072 Li\n0.999948 0.012207 0.504421 Li\n0.000189 0.663575 0.182334 Fe\n0.499786 0.836429 0.817381 Fe\n0.500452 0.169578 0.180910 Fe\n0.000065 0.330181 0.819484 Fe\n0.500188 0.516805 0.008668 O\n0.000091 0.983539 0.991183 O\n0.499609 0.147599 0.673263 O\n0.999672 0.671056 0.686324 O\n0.500056 0.828413 0.313678 O\n0.000099 0.352100 0.326283 O\n",
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"volume": 119.52028533827797,
"volume_molar": 5.998066516520618,
"formula_full": "Li2 Fe4 O6",
"formula_reduced": "LiFe2O3",
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"energy": -88.5431233,
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},
{
"id": "mp-756511",
"created_at": "2022-09-04T14:42:45.459951Z",
"structure_string": "Li4 V4 B4 O16\n1.0\n3.113953 0.000000 0.000000\n0.000000 9.087917 0.000000\n0.000000 0.000000 9.415044\nLi V B O\n4 4 4 16\ndirect\n0.750000 0.121992 0.934921 Li\n0.250000 0.378008 0.434921 Li\n0.750000 0.621992 0.565079 Li\n0.250000 0.878008 0.065079 Li\n0.750000 0.107569 0.290886 V\n0.250000 0.392431 0.790886 V\n0.750000 0.607569 0.209114 V\n0.250000 0.892431 0.709114 V\n0.750000 0.165044 0.614568 B\n0.250000 0.334956 0.114568 B\n0.750000 0.665044 0.885432 B\n0.250000 0.834956 0.385432 B\n0.750000 0.025213 0.130679 O\n0.750000 0.011277 0.632427 O\n0.750000 0.225644 0.484522 O\n0.750000 0.248688 0.741321 O\n0.250000 0.251312 0.241321 O\n0.250000 0.274356 0.984522 O\n0.250000 0.488723 0.132427 O\n0.250000 0.474787 0.630679 O\n0.750000 0.525213 0.369321 O\n0.750000 0.511277 0.867573 O\n0.750000 0.725644 0.015478 O\n0.750000 0.748688 0.758679 O\n0.250000 0.751312 0.258679 O\n0.250000 0.774356 0.515478 O\n0.250000 0.988723 0.367573 O\n0.250000 0.974787 0.869321 O\n",
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"elements": [
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"density": 3.3078981097545177,
"density_atomic": 0.10508948701529072,
"volume": 266.4395915827998,
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"formula_full": "Li4 V4 B4 O16",
"formula_reduced": "LiVBO4",
"formula_anonymous": "ABCD4",
"energy": -222.68220509,
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"updated_at": "2021-11-28T01:35:57.214000Z",
"spacegroup": 62
},
{
"id": "mp-1105291",
"created_at": "2022-09-04T14:42:42.618114Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.877299 0.000000 0.000000\n0.000000 6.484994 0.000000\n0.000000 6.442256 8.050245\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338262 0.160999 0.231249 Li\n0.661738 0.160999 0.731249 Li\n0.831328 0.919746 0.475446 Li\n0.168672 0.919746 0.975446 Li\n0.171143 0.419633 0.473504 Mn\n0.828857 0.419633 0.973504 Mn\n0.671693 0.664826 0.228339 Sn\n0.328307 0.664826 0.728339 Sn\n0.337700 0.544241 0.228045 S\n0.662300 0.544241 0.728045 S\n0.838735 0.298864 0.475548 S\n0.161265 0.298864 0.975548 S\n0.832779 0.782070 0.980646 S\n0.167221 0.782070 0.480646 S\n0.676078 0.044550 0.222324 S\n0.323922 0.044550 0.722324 S\n",
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"elements": [
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],
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"density": 2.9210631467777346,
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"volume": 359.03483096168236,
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"formula_full": "Li4 Mn2 Sn2 S8",
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{
"id": "mp-1227402",
"created_at": "2022-09-04T14:42:43.708240Z",
"structure_string": "Ca2 Ir1 Pt1 O6\n1.0\n1.603707 4.962362 0.000000\n-1.603707 4.962362 0.000000\n0.000000 0.028388 7.414161\nCa Ir Pt O\n2 1 1 6\ndirect\n0.749457 0.749457 0.253926 Ca\n0.250543 0.250543 0.746074 Ca\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Pt\n0.370566 0.370566 0.044754 O\n0.629434 0.629434 0.955246 O\n0.375480 0.375480 0.449676 O\n0.624520 0.624520 0.550324 O\n0.081355 0.081355 0.253239 O\n0.918645 0.918645 0.746761 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.928693428712237,
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"volume": 118.00637662699499,
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"formula_full": "Ca2 Ir1 Pt1 O6",
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"spacegroup": 12
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{
"id": "mp-1219399",
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"structure_string": "Sm2 Fe20 Si2 C1\n1.0\n0.012582 0.036125 6.368382\n-4.988426 5.100473 3.202404\n-5.004303 -5.103798 -3.222334\nSm Fe Si C\n2 20 2 1\ndirect\n0.375968 0.748545 0.254094 Sm\n0.624032 0.251455 0.745906 Sm\n0.177292 0.583303 0.825206 Fe\n0.433543 0.324014 0.078852 Fe\n0.275137 0.419934 0.333478 Fe\n0.861303 0.838130 0.918747 Fe\n0.199764 0.164783 0.422639 Fe\n0.441293 0.920444 0.672236 Fe\n0.255202 0.678972 0.577898 Fe\n0.858531 0.076947 0.177524 Fe\n0.822708 0.416697 0.174794 Fe\n0.566457 0.675986 0.921148 Fe\n0.724863 0.580066 0.666522 Fe\n0.138697 0.161870 0.081253 Fe\n0.800236 0.835217 0.577361 Fe\n0.558707 0.079556 0.327764 Fe\n0.744798 0.321028 0.422102 Fe\n0.141469 0.923053 0.822476 Fe\n0.121989 0.247226 0.749201 Fe\n0.878011 0.752774 0.250799 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 C\n",
"nsites": 25,
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"formula_full": "Sm2 Fe20 Si2 C1",
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{
"id": "mp-867195",
"created_at": "2022-09-04T14:42:43.547898Z",
"structure_string": "Sr1 Os1 O3\n1.0\n3.992358 0.000000 0.000000\n0.000000 3.992358 0.000000\n0.000000 0.000000 3.992358\nSr Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"volume": 63.63388435567394,
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"formula_full": "Sr1 Os1 O3",
"formula_reduced": "SrOsO3",
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{
"id": "mp-570277",
"created_at": "2022-09-04T14:42:42.906816Z",
"structure_string": "Tb16 Cr2 Te26 Cl2\n1.0\n2.099051 -13.302036 0.000000\n2.099051 13.302036 0.000000\n0.000000 0.000000 23.835219\nTb Cr Te Cl\n16 2 26 2\ndirect\n0.392556 0.607444 0.615443 Tb\n0.224588 0.775412 0.594987 Tb\n0.352205 0.647795 0.282443 Tb\n0.775412 0.224588 0.094987 Tb\n0.482238 0.517762 0.777718 Tb\n0.940580 0.059420 0.102691 Tb\n0.517762 0.482238 0.277718 Tb\n0.193324 0.806676 0.268265 Tb\n0.447732 0.552268 0.443661 Tb\n0.059420 0.940580 0.602691 Tb\n0.552268 0.447732 0.943661 Tb\n0.867988 0.132012 0.935068 Tb\n0.607444 0.392556 0.115443 Tb\n0.132012 0.867988 0.435068 Tb\n0.647795 0.352205 0.782443 Tb\n0.806676 0.193324 0.768265 Tb\n0.791182 0.208818 0.441014 Cr\n0.208818 0.791182 0.941014 Cr\n0.877106 0.122894 0.380523 Te\n0.933940 0.066060 0.240043 Te\n0.050181 0.949819 0.041240 Te\n0.195705 0.804295 0.135446 Te\n0.297569 0.702431 0.997903 Te\n0.673387 0.326613 0.004536 Te\n0.369819 0.630181 0.836605 Te\n0.702431 0.297569 0.497903 Te\n0.981371 0.018629 0.878710 Te\n0.356424 0.643576 0.141816 Te\n0.804295 0.195705 0.635446 Te\n0.643576 0.356424 0.641816 Te\n0.949819 0.050181 0.541240 Te\n0.066060 0.933940 0.740043 Te\n0.256286 0.743714 0.376718 Te\n0.743714 0.256286 0.876718 Te\n0.225355 0.774645 0.734427 Te\n0.326613 0.673387 0.504536 Te\n0.438177 0.561823 0.999961 Te\n0.086211 0.913789 0.215012 Te\n0.913789 0.086211 0.715012 Te\n0.561823 0.438177 0.499961 Te\n0.122894 0.877106 0.880523 Te\n0.774645 0.225355 0.234427 Te\n0.630181 0.369819 0.336605 Te\n0.018629 0.981371 0.378710 Te\n0.499504 0.500496 0.146481 Cl\n0.500496 0.499504 0.646481 Cl\n",
"nsites": 46,
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"density": 7.5293586017109435,
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"volume": 1331.0373789903038,
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"formula_full": "Tb16 Cr2 Te26 Cl2",
"formula_reduced": "Tb8CrTe13Cl",
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{
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"structure_string": "Ba1 Sr3 Cu8 B8 O24\n1.0\n7.059878 0.000000 0.000000\n0.000000 9.089608 0.000000\n0.000000 0.000000 9.103718\nBa Sr Cu B O\n1 3 8 8 24\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.219641 0.382765 0.384257 Cu\n0.724047 0.886489 0.884749 Cu\n0.219641 0.617235 0.615743 Cu\n0.724047 0.113511 0.115251 Cu\n0.780359 0.617235 0.384257 Cu\n0.275953 0.113511 0.884749 Cu\n0.275953 0.886489 0.115251 Cu\n0.780359 0.382765 0.615743 Cu\n0.761280 0.704681 0.701409 B\n0.254400 0.202317 0.204694 B\n0.761280 0.295319 0.298591 B\n0.254400 0.797683 0.795306 B\n0.745600 0.797683 0.204694 B\n0.238720 0.295319 0.701409 B\n0.745600 0.202317 0.795306 B\n0.238720 0.704681 0.298591 B\n0.742747 0.853555 0.669200 O\n0.234059 0.350941 0.172203 O\n0.742747 0.146445 0.330800 O\n0.234059 0.649059 0.827797 O\n0.257253 0.146445 0.669200 O\n0.765941 0.649059 0.172203 O\n0.257253 0.853555 0.330800 O\n0.765941 0.350941 0.827797 O\n0.756945 0.831295 0.353618 O\n0.246685 0.325998 0.850685 O\n0.756945 0.168705 0.646382 O\n0.246685 0.674002 0.149315 O\n0.243055 0.168705 0.353618 O\n0.753315 0.674002 0.850685 O\n0.243055 0.831295 0.646382 O\n0.753315 0.325998 0.149315 O\n0.787258 0.597454 0.596371 O\n0.289483 0.098917 0.098813 O\n0.787258 0.402546 0.403629 O\n0.289483 0.901083 0.901187 O\n0.710517 0.901083 0.098813 O\n0.212742 0.402546 0.596371 O\n0.710517 0.098917 0.901187 O\n0.212742 0.597454 0.403629 O\n",
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"chemical_system": "B-Ba-Cu-O-Sr",
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"density_atomic": 0.07531674276310725,
"volume": 584.1994540097494,
"volume_molar": 7.995753054458765,
"formula_full": "Ba1 Sr3 Cu8 B8 O24",
"formula_reduced": "BaSr3Cu8(BO3)8",
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"formation_energy": null,
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"energy_uncorrected": -295.8973415,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:58.386000Z",
"spacegroup": 16
},
{
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"created_at": "2022-09-04T14:42:45.725743Z",
"structure_string": "Rb1 Dy1 O3\n1.0\n4.519148 0.000000 0.000000\n0.000000 4.519148 0.000000\n0.000000 0.000000 4.519148\nRb Dy O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 5.325019800143493,
"density_atomic": 0.0541751734951535,
"volume": 92.29319774023979,
"volume_molar": 11.116052559644759,
"formula_full": "Rb1 Dy1 O3",
"formula_reduced": "RbDyO3",
"formula_anonymous": "ABC3",
"energy": -31.87055113,
"energy_per_atom": -6.374110226,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -29.80955113,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:48.277000Z",
"spacegroup": 221
},
{
"id": "mp-1255912",
"created_at": "2022-09-04T14:42:43.813438Z",
"structure_string": "Mn4 Al4 O14\n1.0\n0.000000 4.699673 4.699673\n4.699673 0.000000 4.699673\n4.699673 4.699673 0.000000\nMn Al O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.279051 0.279051 0.720949 O\n0.529051 0.529051 0.970949 O\n0.720949 0.279051 0.720949 O\n0.720949 0.279051 0.279051 O\n0.279051 0.720949 0.720949 O\n0.279051 0.720949 0.279051 O\n0.720949 0.720949 0.279051 O\n0.970949 0.529051 0.529051 O\n0.529051 0.970949 0.970949 O\n0.970949 0.970949 0.529051 O\n0.970949 0.529051 0.970949 O\n0.529051 0.970949 0.529051 O\n",
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"elements": [
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],
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"density": 4.412609487728667,
"density_atomic": 0.10597166597925216,
"volume": 207.60266243532783,
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"formula_full": "Mn4 Al4 O14",
"formula_reduced": "Mn2Al2O7",
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"updated_at": "2021-11-28T01:35:59.970000Z",
"spacegroup": 227
}
]
}