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{
"id": "mp-550300",
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"structure_string": "Rb1 Na7 Co2 O6\n1.0\n2.217978 5.440386 0.000000\n-2.217978 5.440386 0.000000\n0.000000 0.253789 10.811359\nRb Na Co O\n1 7 2 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.855700 0.855700 0.220565 Na\n0.726736 0.726736 0.605053 Na\n0.232422 0.232422 0.093551 Na\n0.273264 0.273264 0.394947 Na\n0.144300 0.144300 0.779435 Na\n0.767578 0.767578 0.906449 Na\n0.500000 0.500000 0.000000 Na\n0.584072 0.584072 0.260101 Co\n0.415928 0.415928 0.739899 Co\n0.582701 0.582701 0.769746 O\n0.677084 0.677084 0.105540 O\n0.322916 0.322916 0.894460 O\n0.685680 0.685680 0.393909 O\n0.417299 0.417299 0.230254 O\n0.314320 0.314320 0.606091 O\n",
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{
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"structure_string": "Mn2 Sb4 H16 S8 N8\n1.0\n0.000000 -4.549275 0.000000\n-9.685859 2.274638 0.716061\n0.211873 0.000000 -12.502638\nMn Sb H S N\n2 4 16 8 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.069868 0.394711 0.645631 Sb\n0.675157 0.605289 0.854369 Sb\n0.930132 0.605289 0.354369 Sb\n0.324843 0.394711 0.145631 Sb\n0.338654 0.792648 0.508978 H\n0.546006 0.207352 0.991022 H\n0.661346 0.207352 0.491022 H\n0.453994 0.792648 0.008978 H\n0.181214 0.809583 0.627388 H\n0.371630 0.190417 0.872612 H\n0.818786 0.190417 0.372612 H\n0.628370 0.809583 0.127388 H\n0.414750 0.980179 0.343480 H\n0.434571 0.019821 0.156520 H\n0.585250 0.019821 0.656520 H\n0.565429 0.980179 0.843480 H\n0.335518 0.133829 0.333665 H\n0.201689 0.866171 0.166335 H\n0.664482 0.866171 0.666335 H\n0.798311 0.133829 0.833665 H\n0.969979 0.415623 0.839552 S\n0.554356 0.584377 0.660448 S\n0.030021 0.584377 0.160448 S\n0.445644 0.415623 0.339552 S\n0.246818 0.183594 0.649638 S\n0.063223 0.816406 0.850362 S\n0.753182 0.816406 0.350362 S\n0.936777 0.183594 0.149638 S\n0.397906 0.070624 0.386374 N\n0.327282 0.929376 0.113626 N\n0.602094 0.929376 0.613626 N\n0.672718 0.070624 0.886374 N\n0.304154 0.864177 0.569404 N\n0.439977 0.135823 0.930596 N\n0.695846 0.135823 0.430596 N\n0.560023 0.864177 0.069404 N\n",
"nsites": 38,
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"density_atomic": 0.06906309503087808,
"volume": 550.2215037280072,
"volume_molar": 8.719766696391906,
"formula_full": "Mn2 Sb4 H16 S8 N8",
"formula_reduced": "MnSb2H8(SN)4",
"formula_anonymous": "AB2C4D4E8",
"energy": -202.9103494,
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"spacegroup": 15
},
{
"id": "mp-19452",
"created_at": "2022-09-04T14:46:08.971635Z",
"structure_string": "V2 Cd1 P4 O14\n1.0\n4.881968 -0.018211 0.219842\n2.036097 6.775004 0.070219\n0.047277 -0.018040 7.955672\nV Cd P O\n2 1 4 14\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cd\n0.977299 0.615755 0.752014 P\n0.022702 0.384244 0.247985 P\n0.386121 0.211384 0.720027 P\n0.613880 0.788616 0.279973 P\n0.208984 0.431099 0.667572 O\n0.791014 0.568901 0.332428 O\n0.115574 0.672902 0.909883 O\n0.884426 0.327098 0.090117 O\n0.501666 0.226719 0.896062 O\n0.498334 0.773281 0.103938 O\n0.707581 0.555884 0.796675 O\n0.387571 0.844638 0.420713 O\n0.612430 0.155362 0.579287 O\n0.177529 0.081705 0.730427 O\n0.292420 0.444115 0.203325 O\n0.073599 0.224134 0.377746 O\n0.926401 0.775866 0.622254 O\n0.822471 0.918295 0.269573 O\n",
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"elements": [
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"formula_full": "V2 Cd1 P4 O14",
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},
{
"id": "mp-1211045",
"created_at": "2022-09-04T14:46:08.972028Z",
"structure_string": "Li2 Gd4 Ru2 O12\n1.0\n5.776096 0.000000 0.000000\n0.000000 5.386590 0.000000\n0.000000 5.315564 7.686863\nLi Gd Ru O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.076958 0.730842 0.751784 Gd\n0.923042 0.269158 0.248216 Gd\n0.576958 0.269158 0.748216 Gd\n0.423042 0.730842 0.251784 Gd\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.461881 0.866542 0.744724 O\n0.538119 0.133458 0.255276 O\n0.961881 0.133458 0.755276 O\n0.038119 0.866542 0.244724 O\n0.319784 0.642799 0.553431 O\n0.680216 0.357201 0.446569 O\n0.819784 0.357201 0.946569 O\n0.180216 0.642799 0.053431 O\n0.794439 0.767063 0.559483 O\n0.205561 0.232937 0.440517 O\n0.294439 0.232937 0.940517 O\n0.705561 0.767063 0.059483 O\n",
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"density": 7.200067832237398,
"density_atomic": 0.08362430696700937,
"volume": 239.16491179879316,
"volume_molar": 7.201423818526585,
"formula_full": "Li2 Gd4 Ru2 O12",
"formula_reduced": "LiGd2RuO6",
"formula_anonymous": "ABC2D6",
"energy": -194.64442613,
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"spacegroup": 14
},
{
"id": "mp-21187",
"created_at": "2022-09-04T14:46:08.975828Z",
"structure_string": "Ca4 In4\n1.0\n-3.719239 3.719239 4.166340\n3.719239 -3.719239 4.166340\n3.719239 3.719239 -4.166340\nCa In\n4 4\ndirect\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.710060 0.710060 0.000000 Ca\n0.289940 0.289940 0.000000 Ca\n0.778915 0.778915 0.557830 In\n0.778915 0.221085 0.000000 In\n0.221085 0.778915 0.000000 In\n0.221085 0.221085 0.442170 In\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.462995177289751,
"density_atomic": 0.034703007409007426,
"volume": 230.52757087339754,
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"formula_full": "Ca4 In4",
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{
"id": "mp-1226305",
"created_at": "2022-09-04T14:46:09.013514Z",
"structure_string": "Co2 Ni4 P4 O16\n1.0\n0.004429 4.759718 -0.002027\n0.018509 -0.002421 5.950308\n10.291875 0.009066 -0.162046\nCo Ni P O\n2 4 4 16\ndirect\n0.512312 0.238634 0.778813 Co\n0.013292 0.759265 0.720436 Co\n0.500207 0.499502 0.499157 Ni\n0.000891 0.500785 0.000677 Ni\n0.488482 0.758782 0.224392 Ni\n0.988780 0.241373 0.275306 Ni\n0.074544 0.255705 0.594777 P\n0.576016 0.744245 0.905883 P\n0.924269 0.745533 0.401866 P\n0.424578 0.254723 0.097617 P\n0.229059 0.467696 0.661184 O\n0.732187 0.532847 0.839747 O\n0.767116 0.532944 0.336945 O\n0.266785 0.466814 0.162964 O\n0.308652 0.258388 0.956468 O\n0.808033 0.742585 0.543043 O\n0.690980 0.741133 0.047218 O\n0.190694 0.258800 0.453437 O\n0.193764 0.057690 0.673427 O\n0.695625 0.942680 0.827631 O\n0.806916 0.943738 0.322932 O\n0.306415 0.056168 0.176426 O\n0.752077 0.271186 0.601336 O\n0.254139 0.728585 0.898584 O\n0.247056 0.729092 0.396408 O\n0.747129 0.271106 0.103324 O\n",
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"formula_full": "Co2 Ni4 P4 O16",
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{
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"structure_string": "Sr1 Ta2 O7\n1.0\n3.982563 0.000000 0.000000\n0.000000 3.982563 0.000000\n0.000000 0.000000 9.250936\nSr Ta O\n1 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.778286 Ta\n0.000000 0.000000 0.221714 Ta\n0.000000 0.500000 0.801882 O\n0.500000 0.000000 0.801882 O\n0.000000 0.500000 0.198118 O\n0.500000 0.000000 0.198118 O\n0.000000 0.000000 0.572625 O\n0.000000 0.000000 0.427375 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Sr1 Ta2 O7",
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"spacegroup": 123
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{
"id": "mp-1220228",
"created_at": "2022-09-04T14:46:09.022504Z",
"structure_string": "Nd4 Fe1 Co3 As4 O4\n1.0\n3.994211 0.000000 0.000000\n0.000000 7.985342 0.000000\n0.000000 0.000000 9.009551\nNd Fe Co As O\n4 1 3 4 4\ndirect\n0.500000 0.247812 0.867511 Nd\n0.500000 0.752188 0.867511 Nd\n0.000000 0.000000 0.137101 Nd\n0.000000 0.500000 0.133375 Nd\n0.500000 0.000000 0.497703 Fe\n0.500000 0.500000 0.503230 Co\n0.000000 0.244902 0.500641 Co\n0.000000 0.755098 0.500641 Co\n0.500000 0.258608 0.332743 As\n0.500000 0.741392 0.332743 As\n0.000000 0.000000 0.675568 As\n0.000000 0.500000 0.651440 As\n0.500000 0.000000 0.003332 O\n0.500000 0.500000 0.994413 O\n0.000000 0.249558 0.001024 O\n0.000000 0.750442 0.001024 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 287.36089818676567,
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"formula_full": "Nd4 Fe1 Co3 As4 O4",
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"energy": -113.61867302,
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{
"id": "mp-1518541",
"created_at": "2022-09-04T14:46:09.028069Z",
"structure_string": "Sr2 Eu2 Nb2 Bi2 O12\n1.0\n5.893045 0.006545 -0.013351\n0.001397 6.091991 0.009287\n-0.026941 0.005369 8.445523\nSr Eu Nb Bi O\n2 2 2 2 12\ndirect\n0.987702 0.052232 0.250344 Sr\n0.012298 0.947768 0.749656 Sr\n0.516780 0.554317 0.248415 Eu\n0.483220 0.445683 0.751585 Eu\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n-0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.219450 0.183190 0.948678 O\n0.279564 0.683027 0.557063 O\n0.780550 0.816810 0.051322 O\n0.720436 0.316973 0.442937 O\n0.326472 0.718466 0.940372 O\n0.175841 0.221174 0.558020 O\n0.673528 0.281534 0.059628 O\n0.824159 0.778826 0.441980 O\n0.396813 0.957545 0.228744 O\n0.111899 0.465381 0.271874 O\n0.603187 0.042455 0.771256 O\n0.888101 0.534619 0.728126 O\n",
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"formula_full": "Sr2 Eu2 Nb2 Bi2 O12",
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{
"id": "mp-1215398",
"created_at": "2022-09-04T14:46:09.028174Z",
"structure_string": "Zr3 Ti1 Mn8\n1.0\n2.434171 -4.216107 0.000000\n2.434171 4.216107 0.000000\n0.000000 0.000000 8.160504\nZr Ti Mn\n3 1 8\ndirect\n0.666667 0.333333 0.441797 Zr\n0.666667 0.333333 0.063675 Zr\n0.000000 0.000000 0.931208 Zr\n0.000000 0.000000 0.563554 Ti\n0.333333 0.666667 0.501386 Mn\n0.333333 0.666667 0.999907 Mn\n0.502508 0.005016 0.745817 Mn\n0.502508 0.497492 0.745817 Mn\n0.994984 0.497492 0.745817 Mn\n0.162934 0.325869 0.253669 Mn\n0.162934 0.837066 0.253669 Mn\n0.674131 0.837066 0.253669 Mn\n",
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"formula_full": "Zr3 Ti1 Mn8",
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{
"id": "mp-17449",
"created_at": "2022-09-04T14:46:09.030401Z",
"structure_string": "Tc12 P4\n1.0\n-4.781921 4.781921 2.429606\n4.781921 -4.781921 2.429606\n4.781921 4.781921 -2.429606\nTc P\n12 4\ndirect\n0.353109 0.001956 0.346146 Tc\n0.998044 0.344190 0.351153 Tc\n0.993038 0.646891 0.648847 Tc\n0.655810 0.006962 0.653854 Tc\n0.496008 0.087586 0.994650 Tc\n0.912414 0.907064 0.408422 Tc\n0.498642 0.503992 0.591578 Tc\n0.092936 0.501358 0.005350 Tc\n0.707503 0.904622 0.999351 Tc\n0.095378 0.094729 0.802881 Tc\n0.291848 0.292497 0.197119 Tc\n0.905271 0.708152 0.000649 Tc\n0.208867 0.502905 0.711912 P\n0.497095 0.209008 0.705962 P\n0.503045 0.791133 0.294038 P\n0.790992 0.496955 0.288088 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tc",
"P"
],
"chemical_system": "P-Tc",
"density": 9.713075173000158,
"density_atomic": 0.0719978198418153,
"volume": 222.22895130926491,
"volume_molar": 8.364337660822372,
"formula_full": "Tc12 P4",
"formula_reduced": "Tc3P",
"formula_anonymous": "AB3",
"energy": -151.51841617,
"energy_per_atom": -9.469901010625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.51841617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.33e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.734000Z",
"spacegroup": 82
},
{
"id": "mp-37950",
"created_at": "2022-09-04T14:46:09.040618Z",
"structure_string": "Na3 W4 O6\n1.0\n-3.683759 3.883776 3.939283\n3.683759 -3.883776 3.939283\n3.683759 3.883776 -3.939283\nNa W O\n3 4 6\ndirect\n0.021131 0.500000 0.521131 Na\n0.534389 0.000000 0.534389 Na\n0.455095 0.500000 0.955095 Na\n0.492639 0.470657 0.463824 W\n0.492639 0.028815 0.021982 W\n0.993168 0.529343 0.021982 W\n0.993168 0.971185 0.463824 W\n0.726201 0.711724 0.437926 O\n0.726201 0.288276 0.014477 O\n0.262053 0.212602 0.474654 O\n0.459652 0.738021 0.721631 O\n0.983610 0.261979 0.721631 O\n0.262053 0.787398 0.049451 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 6.631720158870924,
"density_atomic": 0.05766612852080615,
"volume": 225.4356297789187,
"volume_molar": 10.443116114214584,
"formula_full": "Na3 W4 O6",
"formula_reduced": "Na3(W2O3)2",
"formula_anonymous": "A3B4C6",
"energy": -96.6015397,
"energy_per_atom": -7.43088766923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.7275397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7037276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.725000Z",
"spacegroup": 44
}
]
}