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{
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"results": [
{
"id": "mp-1224736",
"created_at": "2022-09-04T14:46:29.994767Z",
"structure_string": "Mg3 Ni3 B6 P6 H36 O48\n1.0\n6.426857 -7.558094 0.000000\n6.426857 7.558094 0.000000\n-2.461591 0.000000 9.610923\nMg Ni B P H O\n3 3 6 6 36 48\ndirect\n0.500000 0.999126 0.000874 Mg\n0.000874 0.500000 0.999126 Mg\n0.999126 0.000874 0.500000 Mg\n0.501059 0.498940 0.000000 Ni\n0.000000 0.501060 0.498941 Ni\n0.498940 0.000000 0.501060 Ni\n0.810502 0.189498 0.000000 B\n0.000000 0.810502 0.189498 B\n0.189498 0.000000 0.810502 B\n0.500000 0.690124 0.309876 B\n0.309876 0.500000 0.690124 B\n0.690124 0.309876 0.500000 B\n0.188819 0.811181 0.000000 P\n0.000000 0.188819 0.811181 P\n0.811181 0.000000 0.188819 P\n0.500000 0.309403 0.690597 P\n0.690597 0.500000 0.309403 P\n0.309403 0.690597 0.500000 P\n0.951520 0.277370 0.296452 H\n0.296452 0.951520 0.277370 H\n0.277370 0.296452 0.951520 H\n0.793167 0.771499 0.452857 H\n0.452857 0.793167 0.771499 H\n0.771499 0.452857 0.793167 H\n0.547143 0.228501 0.206833 H\n0.206833 0.547143 0.228501 H\n0.228501 0.206833 0.547143 H\n0.703548 0.722630 0.048480 H\n0.048480 0.703548 0.722630 H\n0.722630 0.048480 0.703548 H\n0.085014 0.779635 0.378532 H\n0.378532 0.085014 0.779635 H\n0.779635 0.378532 0.085014 H\n0.878331 0.277077 0.587712 H\n0.587712 0.878331 0.277077 H\n0.277077 0.587712 0.878331 H\n0.412288 0.722923 0.121669 H\n0.121669 0.412288 0.722923 H\n0.722923 0.121669 0.412288 H\n0.621468 0.220365 0.914986 H\n0.914986 0.621468 0.220365 H\n0.220365 0.914986 0.621468 H\n0.080244 0.383291 0.275884 H\n0.275884 0.080244 0.383291 H\n0.383291 0.275884 0.080244 H\n0.773359 0.876850 0.580787 H\n0.580787 0.773359 0.876850 H\n0.876850 0.580787 0.773359 H\n0.419213 0.123150 0.226641 H\n0.226641 0.419213 0.123150 H\n0.123150 0.226641 0.419213 H\n0.724116 0.616709 0.919756 H\n0.919756 0.724116 0.616709 H\n0.616709 0.919756 0.724116 H\n0.039197 0.852176 0.341296 O\n0.341296 0.039197 0.852176 O\n0.852176 0.341296 0.039197 O\n0.841133 0.350352 0.543969 O\n0.543969 0.841133 0.350352 O\n0.350352 0.543969 0.841133 O\n0.456031 0.649648 0.158867 O\n0.158867 0.456031 0.649648 O\n0.649648 0.158867 0.456031 O\n0.658704 0.147824 0.960803 O\n0.960803 0.658704 0.147824 O\n0.147824 0.960803 0.658704 O\n0.857174 0.048875 0.346444 O\n0.346444 0.857174 0.048875 O\n0.048875 0.346444 0.857174 O\n0.847287 0.556416 0.353022 O\n0.353022 0.847287 0.556416 O\n0.556416 0.353022 0.847287 O\n0.646978 0.443584 0.152713 O\n0.152713 0.646978 0.443584 O\n0.443584 0.152713 0.646978 O\n0.653556 0.951125 0.142826 O\n0.142826 0.653556 0.951125 O\n0.951125 0.142826 0.653556 O\n0.035739 0.342981 0.349001 O\n0.349001 0.035739 0.342981 O\n0.342981 0.349001 0.035739 O\n0.846035 0.836519 0.537244 O\n0.537244 0.846035 0.836519 O\n0.836519 0.537244 0.846035 O\n0.462756 0.163481 0.153965 O\n0.153965 0.462756 0.163481 O\n0.163481 0.153965 0.462756 O\n0.650999 0.657019 0.964261 O\n0.964261 0.650999 0.657019 O\n0.657019 0.964261 0.650999 O\n0.864749 0.127116 0.121761 O\n0.121761 0.864749 0.127116 O\n0.127116 0.121761 0.864749 O\n0.619164 0.624120 0.360194 O\n0.360194 0.619164 0.624120 O\n0.624120 0.360194 0.619164 O\n0.639806 0.375880 0.380836 O\n0.380836 0.639806 0.375880 O\n0.375880 0.380836 0.639806 O\n0.878239 0.872884 0.135251 O\n0.135251 0.878239 0.872884 O\n0.872884 0.135251 0.878239 O\n",
"nsites": 102,
"nelements": 6,
"elements": [
"Mg",
"Ni",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Mg-Ni-O-P",
"density": 2.3190366803898645,
"density_atomic": 0.10924313443379648,
"volume": 933.6971199944289,
"volume_molar": 5.512603415503002,
"formula_full": "Mg3 Ni3 B6 P6 H36 O48",
"formula_reduced": "MgNiB2P2(H3O4)4",
"formula_anonymous": "ABC2D2E12F16",
"energy": -652.94182199,
"energy_per_atom": -6.401390411666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -612.34282199,
"band_gap": 4.5703,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.092000Z",
"spacegroup": 155
},
{
"id": "mp-1233018",
"created_at": "2022-09-04T14:46:23.199349Z",
"structure_string": "Mg1 Mn1 V1 P2 H2 O10\n1.0\n5.443482 -0.139104 0.088769\n-2.124632 7.125847 -0.140559\n-0.604496 -2.066646 4.767889\nMg Mn V P H O\n1 1 1 2 2 10\ndirect\n0.506143 0.002618 0.995008 Mg\n0.005774 0.002060 0.994887 Mn\n0.005927 0.502208 0.995062 V\n0.361456 0.256280 0.632556 P\n0.650261 0.748084 0.356834 P\n0.967674 0.309740 0.322290 H\n0.044227 0.694230 0.668262 H\n0.118756 0.760294 0.875901 O\n0.156867 0.364723 0.667460 O\n0.359846 0.598263 0.251061 O\n0.320483 0.130924 0.306383 O\n0.302806 0.102889 0.773677 O\n0.708781 0.901359 0.215372 O\n0.691073 0.873693 0.683023 O\n0.651938 0.405867 0.738256 O\n0.854748 0.639623 0.321990 O\n0.893240 0.244181 0.114479 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Mn-O-P-V",
"density": 3.218515440838183,
"density_atomic": 0.09304178802726502,
"volume": 182.7135995604288,
"volume_molar": 6.472511854818685,
"formula_full": "Mg1 Mn1 V1 P2 H2 O10",
"formula_reduced": "MgMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -128.60832143,
"energy_per_atom": -7.565195378235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -118.37032143,
"band_gap": 0.8887999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0037668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.462000Z",
"spacegroup": 2
},
{
"id": "mp-1234744",
"created_at": "2022-09-04T14:40:19.790678Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.790326 0.042575 -0.034290\n4.332208 -7.455635 0.000518\n4.384782 -2.465441 -7.054365\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.750920 0.750509 0.744891 Mg\n0.115469 0.627278 0.631964 Mn\n0.385902 0.867715 0.872236 Mn\n0.948957 0.347173 0.354649 Mn\n0.557629 0.149125 0.149367 V\n0.980118 0.006834 0.005000 Cr\n0.520250 0.491810 0.492648 Cr\n0.252767 0.250002 0.544285 P\n0.249537 0.960785 0.248701 P\n0.247731 0.540124 0.961372 P\n0.744469 0.451683 0.051536 P\n0.748562 0.052382 0.749333 P\n0.756784 0.747069 0.443351 P\n0.075478 0.092107 0.357644 O\n0.076082 0.474365 0.091588 O\n0.086365 0.355283 0.479463 O\n0.189186 0.110184 0.753724 O\n0.425618 0.144370 0.410962 O\n0.320151 0.386098 0.550280 O\n0.184956 0.950643 0.114941 O\n0.313620 0.753818 0.387975 O\n0.578356 0.614919 0.993746 O\n0.316394 0.545734 0.751712 O\n0.770069 0.249722 0.068562 O\n0.579565 0.001095 0.804539 O\n0.413167 0.034569 0.143893 O\n0.181328 0.751562 0.952569 O\n0.714905 0.433440 0.251931 O\n0.411934 0.411684 0.032152 O\n0.728829 0.252109 0.588939 O\n0.768096 0.073864 0.907643 O\n0.739446 0.584366 0.424141 O\n0.583146 0.801093 0.609870 O\n0.775095 0.906397 0.243597 O\n0.923254 0.698329 0.492869 O\n0.916647 0.502344 0.887267 O\n0.919211 0.886562 0.693516 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.2784428451547414,
"density_atomic": 0.07993382434705798,
"volume": 462.8828947224244,
"volume_molar": 7.533907965985678,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -301.04468858,
"energy_per_atom": -8.136342934594595,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -273.85468858,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.371000Z",
"spacegroup": 1
},
{
"id": "mp-1234260",
"created_at": "2022-09-04T14:39:33.344922Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.606677 -0.145588 -0.180417\n4.398698 -7.585270 -0.004530\n4.463541 -2.506291 -7.156266\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.254734 0.628456 0.244791 Mg\n0.045705 0.652017 0.655571 Mn\n0.458994 0.860065 0.838925 Mn\n0.936621 0.351164 0.351732 Mn\n0.566333 0.137165 0.151206 V\n0.996238 0.007032 0.992676 Cr\n0.504591 0.495537 0.504670 Cr\n0.254952 0.239981 0.549025 P\n0.249577 0.954516 0.248884 P\n0.239861 0.540386 0.960099 P\n0.724650 0.448883 0.069188 P\n0.756099 0.060347 0.747571 P\n0.777344 0.741503 0.426077 P\n0.063545 0.104853 0.322229 O\n0.051148 0.495737 0.096330 O\n0.081284 0.321450 0.495049 O\n0.211723 0.102653 0.756309 O\n0.440956 0.142305 0.411042 O\n0.298462 0.407989 0.529848 O\n0.212857 0.925486 0.106666 O\n0.289433 0.744956 0.392340 O\n0.525592 0.592244 0.055008 O\n0.295002 0.555643 0.754348 O\n0.767014 0.245910 0.078386 O\n0.569422 0.029061 0.818305 O\n0.431677 0.996362 0.174925 O\n0.199229 0.735784 0.970242 O\n0.702110 0.425683 0.267686 O\n0.402491 0.392793 0.034580 O\n0.727848 0.262747 0.590527 O\n0.778950 0.086653 0.900333 O\n0.732689 0.591381 0.419082 O\n0.619185 0.796517 0.597612 O\n0.787709 0.901967 0.230002 O\n0.980498 0.675346 0.427683 O\n0.888731 0.510505 0.902208 O\n0.942365 0.910354 0.678844 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.3105590417165884,
"density_atomic": 0.08071686999888757,
"volume": 458.39240298230015,
"volume_molar": 7.46082047047042,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.60612912,
"energy_per_atom": -8.17854403027027,
"energy_above_hull": null,
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"energy_uncorrected": -275.41612912,
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"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 1
},
{
"id": "mp-1234159",
"created_at": "2022-09-04T14:39:41.050425Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n9.595581 0.169831 -0.596074\n4.630609 -7.080679 0.068274\n5.189103 -1.975782 -7.152457\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.120811 0.625281 0.725712 Mg\n0.872461 0.635806 0.647606 Mn\n0.423494 0.868194 0.877430 Mn\n0.974125 0.365660 0.388304 Mn\n0.572318 0.142390 0.123820 V\n0.002823 0.000318 0.990358 Cr\n0.520956 0.485022 0.493299 Cr\n0.260350 0.255732 0.569305 P\n0.290883 0.926055 0.287581 P\n0.278059 0.538590 0.965068 P\n0.749078 0.452964 0.030241 P\n0.730998 0.053003 0.722796 P\n0.732763 0.766601 0.404994 P\n0.127623 0.087613 0.381451 O\n0.091533 0.504612 0.089280 O\n0.074773 0.361153 0.561908 O\n0.228835 0.089341 0.758078 O\n0.422416 0.181751 0.383775 O\n0.312396 0.392500 0.583397 O\n0.270571 0.898154 0.145846 O\n0.313050 0.736441 0.447366 O\n0.629206 0.609095 0.929662 O\n0.345097 0.547142 0.755487 O\n0.774753 0.253236 0.028011 O\n0.540519 0.036234 0.808020 O\n0.477484 0.969279 0.176177 O\n0.244582 0.742979 0.965133 O\n0.666145 0.451996 0.235686 O\n0.427129 0.385783 0.027024 O\n0.735826 0.239226 0.553981 O\n0.746246 0.088053 0.866292 O\n0.694513 0.604721 0.414872 O\n0.597101 0.834785 0.592299 O\n0.754192 0.925314 0.210713 O\n0.932968 0.680803 0.374547 O\n0.942826 0.479804 0.894421 O\n0.894532 0.862942 0.668629 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1848019303338457,
"density_atomic": 0.0776507049545532,
"volume": 476.4927764874133,
"volume_molar": 7.755423165217355,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.06229617,
"energy_per_atom": -8.163845842432433,
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"energy_uncorrected": -274.87229617,
"band_gap": 0.5920000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.691000Z",
"spacegroup": 1
},
{
"id": "mp-1233346",
"created_at": "2022-09-04T14:40:03.304496Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.966411 -0.079226 0.174098\n4.525387 -7.487237 0.081785\n4.337544 -2.540735 -7.074515\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.248602 0.252498 0.253503 Mg\n0.043186 0.645703 0.658239 Mn\n0.439629 0.858971 0.851360 Mn\n0.891014 0.363688 0.363005 Mn\n0.607165 0.130134 0.131523 V\n0.018347 0.002566 0.982646 Cr\n0.485265 0.503804 0.507027 Cr\n0.273231 0.251931 0.540555 P\n0.276053 0.945178 0.241679 P\n0.255941 0.549711 0.946968 P\n0.734493 0.457617 0.050526 P\n0.741560 0.049703 0.749829 P\n0.721398 0.744219 0.473482 P\n0.102171 0.108405 0.304502 O\n0.093711 0.490922 0.102688 O\n0.102302 0.312431 0.491031 O\n0.256656 0.096568 0.736704 O\n0.438516 0.185809 0.374401 O\n0.293552 0.414048 0.546398 O\n0.254450 0.931969 0.081638 O\n0.303033 0.752800 0.400319 O\n0.567313 0.600220 0.981518 O\n0.291414 0.551204 0.752925 O\n0.776321 0.246991 0.064320 O\n0.584803 0.984376 0.835778 O\n0.435829 0.010254 0.181865 O\n0.221109 0.747235 0.935345 O\n0.680495 0.445458 0.256617 O\n0.428108 0.378606 0.015141 O\n0.688099 0.257685 0.607278 O\n0.773766 0.066754 0.908824 O\n0.685188 0.602240 0.448774 O\n0.545494 0.830553 0.612102 O\n0.749006 0.903877 0.270154 O\n0.896211 0.665599 0.516582 O\n0.911345 0.490410 0.925625 O\n0.927407 0.919864 0.663416 O\n",
"nsites": 37,
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"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1754975930605274,
"density_atomic": 0.07742384992111243,
"volume": 477.88891972821676,
"volume_molar": 7.778146870939628,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.97757012,
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"energy_uncorrected": -273.78757012,
"band_gap": 0.8869,
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"updated_at": "2021-11-28T01:34:47.109000Z",
"spacegroup": 1
},
{
"id": "mp-1234827",
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{
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}