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{
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{
"id": "mp-23275",
"created_at": "2022-09-04T14:48:31.237958Z",
"structure_string": "Ti2 Cl6\n1.0\n6.545849 -3.056909 0.000000\n6.545849 3.056909 0.000000\n5.118274 0.000000 5.098638\nTi Cl\n2 6\ndirect\n0.666572 0.666572 0.666572 Ti\n0.333428 0.333428 0.333428 Ti\n0.925814 0.572652 0.278420 Cl\n0.278420 0.925814 0.572652 Cl\n0.427348 0.721580 0.074186 Cl\n0.721580 0.074186 0.427348 Cl\n0.074186 0.427348 0.721580 Cl\n0.572652 0.278420 0.925814 Cl\n",
"nsites": 8,
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"elements": [
"Ti",
"Cl"
],
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"volume": 204.0481527352589,
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"formula_full": "Ti2 Cl6",
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{
"id": "mp-1079351",
"created_at": "2022-09-04T14:48:31.238892Z",
"structure_string": "Sr2 Cu1 Mo1 O6\n1.0\n-2.733533 2.733533 4.284866\n2.733533 -2.733533 4.284866\n2.733533 2.733533 -4.284866\nSr Cu Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.708836 0.796294 0.505129 O\n0.291164 0.203706 0.494871 O\n0.796294 0.291164 0.087458 O\n0.203706 0.708836 0.912542 O\n0.227002 0.227002 0.000000 O\n0.772998 0.772998 0.000000 O\n",
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"density_atomic": 0.07808257399959986,
"volume": 128.06954852757858,
"volume_molar": 7.71252848302729,
"formula_full": "Sr2 Cu1 Mo1 O6",
"formula_reduced": "Sr2CuMoO6",
"formula_anonymous": "ABC2D6",
"energy": -71.63793362,
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"updated_at": "2021-11-28T01:39:55.159000Z",
"spacegroup": 87
},
{
"id": "mp-1174541",
"created_at": "2022-09-04T14:48:31.240330Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.020648 0.000000 0.000000\n-0.137793 5.057058 0.000000\n-0.671471 -0.021730 16.719635\nLi Mn Co O\n8 2 4 14\ndirect\n0.714651 0.929131 0.427906 Li\n0.139564 0.787418 0.284847 Li\n0.564674 0.645662 0.142815 Li\n0.000000 0.500000 0.000000 Li\n0.435326 0.354338 0.857185 Li\n0.860436 0.212582 0.715153 Li\n0.285349 0.070869 0.572094 Li\n0.500000 0.000000 0.000000 Li\n0.793761 0.572380 0.573042 Mn\n0.206239 0.427620 0.426958 Mn\n0.636592 0.279285 0.282468 Co\n0.067377 0.141579 0.135958 Co\n0.932623 0.858421 0.864042 Co\n0.363408 0.720715 0.717532 Co\n0.219896 0.732431 0.499467 O\n0.641301 0.587019 0.353570 O\n0.113537 0.429457 0.211654 O\n0.514014 0.310664 0.076731 O\n0.958252 0.147145 0.920121 O\n0.359897 0.014785 0.787299 O\n0.829530 0.875278 0.644534 O\n0.170470 0.124722 0.355466 O\n0.640103 0.985215 0.212701 O\n0.041748 0.852855 0.079879 O\n0.485986 0.689336 0.923269 O\n0.886463 0.570543 0.788346 O\n0.358699 0.412981 0.646430 O\n0.780104 0.267569 0.500533 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.064372736453647,
"density_atomic": 0.10963095192219989,
"volume": 255.4023248823957,
"volume_molar": 5.493102681689419,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.72092903,
"energy_per_atom": -6.490033179642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -162.21492903,
"band_gap": 0.1823000000000001,
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"is_magnetic": true,
"total_magnetization": 21.9742253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.379000Z",
"spacegroup": 2
},
{
"id": "mp-1177614",
"created_at": "2022-09-04T14:48:31.242871Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.794121 0.000000 0.000000\n0.303923 9.821671 0.000000\n0.805964 0.787677 9.839046\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.249575 0.513143 0.980787 Li\n0.387691 0.259157 0.009149 Li\n0.475116 0.569031 0.770688 Li\n0.176104 0.731868 0.776401 Li\n0.612151 0.968960 0.753418 Li\n0.832622 0.746516 0.621082 Li\n0.733695 0.015821 0.489455 Li\n0.533132 0.233296 0.439669 Li\n0.975447 0.916673 0.312792 Li\n0.824521 0.225814 0.268186 Li\n0.183102 0.375558 0.246204 Li\n0.016023 0.671876 0.087953 Li\n0.994285 0.468578 0.523639 Mn\n0.510115 0.533110 0.469390 Mn\n0.492909 0.756445 0.249585 Mn\n0.720177 0.741308 0.028634 Mn\n0.786967 0.250562 0.970390 V\n0.006140 0.249960 0.748582 V\n0.219962 0.026787 0.751248 V\n0.276754 0.967120 0.252249 V\n0.404920 0.823513 0.950267 P\n0.897841 0.947086 0.826095 P\n0.934152 0.550888 0.842546 P\n0.307648 0.343246 0.679458 P\n0.701937 0.327081 0.661237 P\n0.424105 0.838497 0.555602 P\n0.066608 0.150012 0.450629 P\n0.797710 0.678024 0.347261 P\n0.195088 0.650157 0.312439 P\n0.578432 0.447107 0.158588 P\n0.590102 0.054505 0.185942 P\n0.097703 0.172713 0.051607 P\n0.853117 0.874953 0.967859 O\n0.562880 0.827024 0.916888 O\n0.796055 0.608426 0.899337 O\n0.343566 0.959054 0.887777 O\n0.343428 0.696053 0.901298 O\n0.930835 0.389386 0.874574 O\n0.058777 0.602030 0.907948 O\n0.124640 0.161694 0.892298 O\n0.874682 0.106077 0.836172 O\n0.676242 0.305939 0.818415 O\n0.052768 0.910071 0.798596 O\n0.356672 0.408182 0.801767 O\n0.810288 0.908147 0.714959 O\n0.946920 0.590093 0.686510 O\n0.329774 0.185597 0.686278 O\n0.149759 0.379140 0.671319 O\n0.286676 0.874853 0.636135 O\n0.547601 0.914380 0.591554 O\n0.867644 0.333531 0.622340 O\n0.639880 0.468057 0.619584 O\n0.441398 0.678891 0.588485 O\n0.654852 0.207417 0.589229 O\n0.073403 0.120702 0.609993 O\n0.382864 0.392827 0.539567 O\n0.841332 0.797487 0.423714 O\n0.133312 0.591746 0.452763 O\n0.854912 0.538318 0.398412 O\n0.405467 0.873359 0.399426 O\n0.634348 0.670935 0.374629 O\n0.936205 0.090319 0.404348 O\n0.072131 0.306239 0.409475 O\n0.199062 0.081228 0.389784 O\n0.354918 0.628187 0.319269 O\n0.151726 0.804438 0.293509 O\n0.560056 0.416466 0.317987 O\n0.648625 0.109632 0.309671 O\n0.839280 0.703655 0.192457 O\n0.620308 0.894639 0.187038 O\n0.151982 0.573086 0.194535 O\n0.433028 0.087147 0.180950 O\n0.590817 0.609031 0.122078 O\n0.369966 0.829541 0.109578 O\n0.716312 0.376377 0.115692 O\n0.942512 0.205573 0.091059 O\n0.454239 0.405513 0.091676 O\n0.131434 0.033601 0.125803 O\n0.190098 0.287325 0.083626 O\n0.660476 0.112027 0.049666 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8886715492142545,
"density_atomic": 0.08452518860826685,
"volume": 946.4634308094962,
"volume_molar": 7.124670005659134,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.93067615,
"energy_per_atom": -7.586633451875,
"energy_above_hull": null,
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"energy_uncorrected": -560.48267615,
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"updated_at": "2021-11-28T01:39:59.678000Z",
"spacegroup": 1
},
{
"id": "mp-1215196",
"created_at": "2022-09-04T14:48:31.245155Z",
"structure_string": "Zr1 U1 Nb1\n1.0\n0.000000 2.576429 7.409409\n1.615597 0.000000 7.409409\n1.615597 2.576429 0.000000\nZr U Nb\n1 1 1\ndirect\n0.335159 0.335159 0.664841 Zr\n0.659138 0.659138 0.340862 U\n0.005702 0.005702 0.994298 Nb\n",
"nsites": 3,
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"elements": [
"Zr",
"U",
"Nb"
],
"chemical_system": "Nb-U-Zr",
"density": 11.364770423373349,
"density_atomic": 0.04863584588056128,
"volume": 61.68289963265626,
"volume_molar": 12.38210346909361,
"formula_full": "Zr1 U1 Nb1",
"formula_reduced": "ZrUNb",
"formula_anonymous": "ABC",
"energy": -29.46052247,
"energy_per_atom": -9.820174156666667,
"energy_above_hull": null,
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"energy_uncorrected": -29.46052247,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:55.793000Z",
"spacegroup": 42
},
{
"id": "mp-1039462",
"created_at": "2022-09-04T14:48:31.247901Z",
"structure_string": "Ca4 Mg2\n1.0\n1.868179 -3.235782 0.000000\n1.868179 3.235782 0.000000\n0.000000 0.000000 17.991850\nCa Mg\n4 2\ndirect\n0.333333 0.666667 0.908252 Ca\n0.666667 0.333333 0.725187 Ca\n0.333333 0.666667 0.274813 Ca\n0.666667 0.333333 0.091748 Ca\n0.333333 0.666667 0.570298 Mg\n0.666667 0.333333 0.429702 Mg\n",
"nsites": 6,
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"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.5948862507586505,
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"volume": 217.52218548951805,
"volume_molar": 21.832486990678458,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
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"energy": -10.78773405,
"energy_per_atom": -1.7979556749999999,
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"spacegroup": 164
},
{
"id": "mp-779682",
"created_at": "2022-09-04T14:48:31.253483Z",
"structure_string": "Na4 Sc4 P8 H8 O32\n1.0\n8.245341 5.245589 0.000000\n-8.245341 5.245589 0.000000\n0.000000 4.965499 7.726338\nNa Sc P H O\n4 4 8 8 32\ndirect\n0.868579 0.214566 0.365606 Na\n0.414587 0.791539 0.286182 Na\n0.214566 0.868579 0.865606 Na\n0.791539 0.414587 0.786182 Na\n0.360781 0.584225 0.036612 Sc\n0.584225 0.360781 0.536612 Sc\n0.132989 0.863802 0.502828 Sc\n0.863802 0.132989 0.002828 Sc\n0.157622 0.155055 0.152169 P\n0.031644 0.580686 0.325766 P\n0.155055 0.157622 0.652169 P\n0.565341 0.179902 0.253970 P\n0.580686 0.031644 0.825766 P\n0.179902 0.565341 0.753970 P\n0.660069 0.691212 0.180717 P\n0.691212 0.660069 0.680717 P\n0.490112 0.327358 0.100999 H\n0.218740 0.346731 0.404511 H\n0.327358 0.490112 0.600999 H\n0.346731 0.218740 0.904511 H\n0.909528 0.681201 0.206656 H\n0.839471 0.873471 0.420524 H\n0.681201 0.909528 0.706656 H\n0.873471 0.839471 0.920524 H\n0.010107 0.164827 0.135070 O\n0.245869 0.114438 0.009124 O\n0.081915 0.002329 0.328180 O\n0.395485 0.008472 0.327995 O\n0.299585 0.327082 0.125144 O\n0.164827 0.010107 0.635070 O\n0.114438 0.245869 0.509124 O\n0.023323 0.695904 0.166651 O\n0.002329 0.081915 0.828180 O\n0.132920 0.511403 0.249039 O\n0.590399 0.316911 0.083749 O\n0.719869 0.166004 0.193135 O\n0.566707 0.246269 0.385546 O\n0.008472 0.395485 0.827995 O\n0.122957 0.693982 0.395332 O\n0.327082 0.299585 0.625144 O\n0.477708 0.589975 0.202473 O\n0.695904 0.023323 0.666651 O\n0.511403 0.132920 0.749039 O\n0.316911 0.590399 0.583749 O\n0.802717 0.718943 0.014146 O\n0.166004 0.719869 0.693135 O\n0.678685 0.593424 0.330505 O\n0.246269 0.566707 0.885546 O\n0.693982 0.122957 0.895332 O\n0.844714 0.432912 0.463844 O\n0.589975 0.477708 0.702473 O\n0.703038 0.868105 0.160634 O\n0.718943 0.802717 0.514146 O\n0.593424 0.678685 0.830505 O\n0.432912 0.844714 0.963844 O\n0.868105 0.703038 0.660634 O\n",
"nsites": 56,
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"elements": [
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"Sc",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Sc",
"density": 2.5829497004890305,
"density_atomic": 0.08378792725694262,
"volume": 668.3540437546732,
"volume_molar": 7.187360944653287,
"formula_full": "Na4 Sc4 P8 H8 O32",
"formula_reduced": "NaScP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -409.1721258,
"energy_per_atom": -7.306645103571428,
"energy_above_hull": null,
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"energy_uncorrected": -387.1881258,
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"updated_at": "2021-11-28T01:39:45.275000Z",
"spacegroup": 9
},
{
"id": "mp-752430",
"created_at": "2022-09-04T14:48:31.254069Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n0.000005 5.490430 -0.000017\n-13.486990 -0.000011 0.209915\n-0.637740 -0.000026 8.137220\nLi Mn Si O\n16 4 8 28\ndirect\n0.158614 0.421856 0.875556 Li\n0.658628 0.921877 0.875560 Li\n0.841390 0.421855 0.375557 Li\n0.341377 0.921874 0.375561 Li\n0.177359 0.293343 0.594278 Li\n0.677363 0.793357 0.594273 Li\n0.822649 0.293342 0.094284 Li\n0.322640 0.793360 0.094275 Li\n0.354719 0.223635 0.946912 Li\n0.854780 0.723653 0.946905 Li\n0.645274 0.223636 0.446905 Li\n0.145220 0.723653 0.446904 Li\n0.690187 0.495212 0.021175 Li\n0.190184 0.995223 0.021176 Li\n0.309819 0.495214 0.521178 Li\n0.809813 0.995222 0.521186 Li\n0.338637 0.649275 0.799225 Mn\n0.661363 0.649273 0.299223 Mn\n0.838511 0.149317 0.799251 Mn\n0.161479 0.149294 0.299273 Mn\n0.670000 0.365305 0.736711 Si\n0.170021 0.865313 0.736719 Si\n0.329999 0.365305 0.236709 Si\n0.829981 0.865314 0.236720 Si\n0.334467 0.073808 0.671380 Si\n0.834474 0.573819 0.671332 Si\n0.665532 0.073807 0.171376 Si\n0.165534 0.573821 0.171348 Si\n0.685636 0.473765 0.604860 O\n0.185635 0.973770 0.604859 O\n0.314361 0.473767 0.104860 O\n0.814365 0.973769 0.104860 O\n0.815656 0.388454 0.902275 O\n0.315659 0.888457 0.902277 O\n0.184346 0.388454 0.402274 O\n0.684342 0.888457 0.402278 O\n0.385277 0.337093 0.770143 O\n0.885272 0.837101 0.770144 O\n0.614723 0.337093 0.270144 O\n0.114730 0.837100 0.270144 O\n0.811409 0.279184 0.640085 O\n0.311406 0.779182 0.640092 O\n0.188589 0.279182 0.140088 O\n0.688592 0.779182 0.140091 O\n0.313287 0.165012 0.524578 O\n0.813220 0.664989 0.524539 O\n0.686713 0.165010 0.024575 O\n0.186781 0.664989 0.024542 O\n0.196531 0.106812 0.837201 O\n0.696619 0.606850 0.837174 O\n0.803467 0.106812 0.337200 O\n0.303364 0.606861 0.337201 O\n0.620081 0.042666 0.705330 O\n0.120111 0.542657 0.705313 O\n0.379918 0.042666 0.205330 O\n0.879891 0.542658 0.205312 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7687800158115072,
"density_atomic": 0.09305091747138124,
"volume": 601.8210407997683,
"volume_molar": 6.471876821474835,
"formula_full": "Li16 Mn4 Si8 O28",
"formula_reduced": "Li4MnSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -403.79376146,
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"updated_at": "2021-11-28T01:39:51.638000Z",
"spacegroup": 9
},
{
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{
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{
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"volume": 1517.9803814684983,
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"formula_full": "Li3 Ni1 O6",
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"energy": -38.38010221,
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{
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"structure_string": "Nb2 Co6 O16\n1.0\n5.727535 -0.009481 0.020156\n2.855886 5.006283 -0.091218\n0.030382 -0.189318 9.274032\nNb Co O\n2 6 16\ndirect\n0.681620 0.640328 0.503535 Nb\n0.330761 0.327644 0.994320 Nb\n0.170331 0.658932 0.713819 Co\n0.823731 0.344100 0.214689 Co\n0.170037 0.166112 0.712968 Co\n0.331248 0.841758 0.216221 Co\n0.665159 0.165550 0.714278 Co\n0.829166 0.836581 0.216159 Co\n0.329356 0.826063 0.600438 O\n0.153775 0.679895 0.101270 O\n0.526483 0.513544 0.334963 O\n0.477173 0.489336 0.824812 O\n0.690506 0.647690 0.111331 O\n0.344405 0.321540 0.611774 O\n0.972393 0.028308 0.308170 O\n0.992236 0.006550 0.810168 O\n0.840673 0.318167 0.604095 O\n0.656384 0.188516 0.094127 O\n0.531509 0.961999 0.334231 O\n0.036224 0.489110 0.826105 O\n0.964879 0.503744 0.338982 O\n0.481398 0.040617 0.827724 O\n0.155762 0.176583 0.098196 O\n0.844584 0.827540 0.603341 O\n",
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}