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{
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"results": [
{
"id": "mp-758760",
"created_at": "2022-09-04T14:39:08.553300Z",
"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n4.947728 0.000000 -0.010077\n0.000000 8.068095 0.000000\n-1.898855 0.000000 7.301070\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.099628 0.370227 0.652056 Li\n0.400372 0.870227 0.847944 Li\n0.502845 0.496119 0.005423 Fe\n0.997155 0.996119 0.494577 Fe\n0.129981 0.347785 0.262064 P\n0.370019 0.847785 0.237936 P\n0.627079 0.155575 0.757692 P\n0.872921 0.655575 0.742308 P\n0.548611 0.518328 0.519306 H\n0.951389 0.018328 0.980694 H\n0.121781 0.547750 0.843222 O\n0.040014 0.176100 0.316276 O\n0.160172 0.830155 0.356695 O\n0.255810 0.437702 0.445675 O\n0.378219 0.047750 0.656778 O\n0.520694 0.324001 0.808979 O\n0.244190 0.937702 0.054325 O\n0.339828 0.330155 0.143305 O\n0.651926 0.675892 0.852112 O\n0.747998 0.054937 0.940432 O\n0.459986 0.676100 0.183724 O\n0.621566 0.950684 0.342077 O\n0.752002 0.554937 0.559568 O\n0.848074 0.175892 0.647888 O\n0.979306 0.824001 0.691021 O\n0.878434 0.450684 0.157923 O\n",
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"Fe",
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"H",
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],
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"volume": 291.29513060358664,
"volume_molar": 6.747001073836087,
"formula_full": "Li2 Fe2 P4 H2 O16",
"formula_reduced": "LiFeP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -185.89611022,
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"updated_at": "2021-11-28T01:34:26.123000Z",
"spacegroup": 4
},
{
"id": "mp-555335",
"created_at": "2022-09-04T14:40:07.000286Z",
"structure_string": "K8 Ho4 P4 W4 O32\n1.0\n-3.476668 6.127474 10.005044\n3.476668 -6.127474 10.005044\n3.476668 6.127474 -10.005044\nK Ho P W O\n8 4 4 4 32\ndirect\n0.577570 0.186695 0.451354 K\n0.235341 0.126216 0.048646 K\n0.922430 0.373784 0.609125 K\n0.077570 0.626216 0.390875 K\n0.422430 0.813305 0.548646 K\n0.735341 0.686695 0.109125 K\n0.264659 0.313305 0.890875 K\n0.764659 0.873784 0.951354 K\n0.174373 0.250000 0.424373 Ho\n0.825627 0.750000 0.575627 Ho\n0.325627 0.750000 0.075627 Ho\n0.674373 0.250000 0.924373 Ho\n0.429716 0.250000 0.679716 P\n0.070284 0.750000 0.820284 P\n0.570284 0.750000 0.320284 P\n0.929716 0.250000 0.179716 P\n0.914255 0.164255 0.750000 W\n0.085745 0.835745 0.250000 W\n0.414255 0.664255 0.750000 W\n0.585745 0.335745 0.250000 W\n0.444645 0.171375 0.738458 O\n0.555355 0.828625 0.261542 O\n0.356184 0.084080 0.425682 O\n0.150915 0.842564 0.424739 O\n0.167833 0.675410 0.069057 O\n0.158398 0.930502 0.074318 O\n0.650915 0.226177 0.308352 O\n0.055355 0.793814 0.726730 O\n0.067084 0.293814 0.238458 O\n0.658398 0.584080 0.227896 O\n0.417825 0.342564 0.191648 O\n0.849085 0.157436 0.575261 O\n0.341602 0.415920 0.772104 O\n0.349085 0.773823 0.691648 O\n0.932916 0.706186 0.761542 O\n0.567084 0.328625 0.773270 O\n0.832167 0.324590 0.930943 O\n0.841602 0.069498 0.925682 O\n0.643816 0.915920 0.574318 O\n0.893647 0.901224 0.569057 O\n0.393647 0.824590 0.992423 O\n0.332167 0.401224 0.507577 O\n0.667833 0.598776 0.492423 O\n0.106353 0.098776 0.430943 O\n0.606353 0.175410 0.007577 O\n0.944645 0.206186 0.273270 O\n0.582175 0.657436 0.808352 O\n0.917825 0.726177 0.075261 O\n0.143816 0.569498 0.727896 O\n0.856184 0.430502 0.272104 O\n0.432916 0.671375 0.226730 O\n0.082175 0.273823 0.924739 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Ho",
"P",
"W",
"O"
],
"chemical_system": "Ho-K-O-P-W",
"density": 4.564944393176467,
"density_atomic": 0.06099295181723687,
"volume": 852.5575242827414,
"volume_molar": 9.873502725438051,
"formula_full": "K8 Ho4 P4 W4 O32",
"formula_reduced": "K2HoPWO8",
"formula_anonymous": "ABCD2E8",
"energy": -407.79640573,
"energy_per_atom": -7.842238571730769,
"energy_above_hull": null,
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"energy_uncorrected": -368.06040573,
"band_gap": 4.543,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.713000Z",
"spacegroup": 73
},
{
"id": "mp-1046419",
"created_at": "2022-09-04T14:40:13.266150Z",
"structure_string": "Sr2 Ca2 Co2 P4 O16\n1.0\n5.609306 -0.033131 -1.123855\n-1.504370 6.349385 -2.380902\n-0.059245 0.079259 9.509084\nSr Ca Co P O\n2 2 2 4 16\ndirect\n0.265026 0.808240 0.058875 Sr\n0.734974 0.191760 0.941125 Sr\n0.997867 0.415788 0.659670 Ca\n0.002133 0.584212 0.340330 Ca\n0.644872 0.850908 0.561766 Co\n0.355128 0.149092 0.438234 Co\n0.393952 0.417718 0.225726 P\n0.606048 0.582282 0.774274 P\n0.839496 0.034348 0.298971 P\n0.160504 0.965652 0.701029 P\n0.840331 0.559068 0.878865 O\n0.621627 0.452138 0.166303 O\n0.652446 0.800446 0.760944 O\n0.958117 0.096754 0.690750 O\n0.378373 0.547862 0.833697 O\n0.017999 0.732236 0.598309 O\n0.982001 0.267764 0.401691 O\n0.271048 0.000749 0.870273 O\n0.347554 0.199554 0.239056 O\n0.728952 0.999251 0.129727 O\n0.159669 0.440932 0.121135 O\n0.426864 0.590555 0.389088 O\n0.573136 0.409445 0.610912 O\n0.635596 0.967435 0.373503 O\n0.041883 0.903246 0.309250 O\n0.364404 0.032565 0.626497 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Ca",
"Co",
"P",
"O"
],
"chemical_system": "Ca-Co-O-P-Sr",
"density": 3.689577739275351,
"density_atomic": 0.07670447152800397,
"volume": 338.96328965003926,
"volume_molar": 7.851094779789182,
"formula_full": "Sr2 Ca2 Co2 P4 O16",
"formula_reduced": "SrCaCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -198.46955303,
"energy_per_atom": -7.633444347307692,
"energy_above_hull": null,
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"energy_uncorrected": -184.20155303,
"band_gap": 2.8546,
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"is_magnetic": true,
"total_magnetization": 6.0000246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.052000Z",
"spacegroup": 2
},
{
"id": "mp-1370338",
"created_at": "2022-09-04T14:40:37.025461Z",
"structure_string": "Sr2 Mg2 Mn2 P4 O16\n1.0\n5.565368 0.000000 0.000000\n-0.953420 6.940569 0.000000\n-1.907016 -3.704246 8.577851\nSr Mg Mn P O\n2 2 2 4 16\ndirect\n0.200184 0.753404 0.048985 Sr\n0.799816 0.246596 0.951015 Sr\n0.339666 0.729838 0.652054 Mg\n0.660334 0.270162 0.347946 Mg\n0.071618 0.279096 0.558906 Mn\n0.928382 0.720904 0.441094 Mn\n0.159834 0.191749 0.229423 P\n0.840166 0.808251 0.770577 P\n0.539024 0.721462 0.301101 P\n0.460976 0.278538 0.698899 P\n0.926072 0.657421 0.891464 O\n0.447153 0.262881 0.211485 O\n0.892544 0.027042 0.775906 O\n0.266038 0.422938 0.695711 O\n0.552847 0.737119 0.788515 O\n0.434089 0.174534 0.576543 O\n0.565911 0.825466 0.423457 O\n0.390513 0.128699 0.864568 O\n0.107456 0.972958 0.224094 O\n0.609487 0.871301 0.135432 O\n0.073928 0.342579 0.108536 O\n0.973682 0.186932 0.390448 O\n0.026318 0.813068 0.609552 O\n0.256101 0.588400 0.359990 O\n0.733962 0.577062 0.304289 O\n0.743899 0.411600 0.640010 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P-Sr",
"density": 3.576378702113676,
"density_atomic": 0.07847040374346868,
"volume": 331.3351118339831,
"volume_molar": 7.674410316133031,
"formula_full": "Sr2 Mg2 Mn2 P4 O16",
"formula_reduced": "SrMgMn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -117.69016548999998,
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"updated_at": "2021-11-28T01:34:56.361000Z",
"spacegroup": 2
},
{
"id": "mp-775948",
"created_at": "2022-09-04T14:43:13.287228Z",
"structure_string": "Li2 V2 P4 H2 O16\n1.0\n4.860699 0.000000 0.000000\n2.005270 7.199517 0.000000\n0.009197 0.016846 7.992320\nLi V P H O\n2 2 4 2 16\ndirect\n0.396838 0.148896 0.869492 Li\n0.907676 0.647152 0.632557 Li\n0.491644 0.001685 0.490913 V\n0.989192 0.507496 0.010210 V\n0.135120 0.732594 0.349241 P\n0.368539 0.768648 0.847690 P\n0.627784 0.238343 0.155501 P\n0.870219 0.263885 0.654486 P\n0.513559 0.494990 0.504238 H\n0.964771 0.010436 0.010042 H\n0.132910 0.142997 0.555392 O\n0.045100 0.682922 0.174842 O\n0.157464 0.646260 0.829529 O\n0.260745 0.560343 0.455789 O\n0.359587 0.344703 0.052165 O\n0.541355 0.184151 0.328252 O\n0.239346 0.948825 0.940181 O\n0.331023 0.863827 0.328859 O\n0.653177 0.146949 0.673459 O\n0.747989 0.060725 0.048187 O\n0.489119 0.809374 0.676652 O\n0.634281 0.645706 0.946449 O\n0.742024 0.446669 0.559734 O\n0.832260 0.362157 0.171941 O\n0.986988 0.312590 0.822892 O\n0.861477 0.843814 0.449155 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9546932583102463,
"density_atomic": 0.09296048786893756,
"volume": 279.6887214776313,
"volume_molar": 6.4781724989335805,
"formula_full": "Li2 V2 P4 H2 O16",
"formula_reduced": "LiVP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -194.13447501,
"energy_per_atom": -7.466710577307692,
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"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.424000Z",
"spacegroup": 1
},
{
"id": "mp-1198653",
"created_at": "2022-09-04T14:43:54.097806Z",
"structure_string": "Na8 Tm4 P4 W4 O32\n1.0\n-3.430518 6.080167 9.121363\n3.430518 -6.080167 9.121363\n3.430518 6.080167 -9.121363\nNa Tm P W O\n8 4 4 4 32\ndirect\n0.284401 0.336411 0.926671 Na\n0.909740 0.357730 0.573329 Na\n0.590260 0.163589 0.447990 Na\n0.215599 0.142270 0.052010 Na\n0.715599 0.663589 0.073329 Na\n0.090260 0.642270 0.426671 Na\n0.409740 0.836411 0.552010 Na\n0.784401 0.857730 0.947990 Na\n0.322382 0.750000 0.072382 Tm\n0.177618 0.250000 0.427618 Tm\n0.677618 0.250000 0.927618 Tm\n0.822382 0.750000 0.572382 Tm\n0.930824 0.250000 0.180824 P\n0.569176 0.750000 0.319176 P\n0.069176 0.750000 0.819176 P\n0.430824 0.250000 0.680824 P\n0.926363 0.176363 0.750000 W\n0.573637 0.323637 0.250000 W\n0.073637 0.823637 0.250000 W\n0.426363 0.676363 0.750000 W\n0.939513 0.194899 0.269920 O\n0.424979 0.669594 0.230080 O\n0.075021 0.305101 0.244615 O\n0.560487 0.830406 0.255385 O\n0.060487 0.805101 0.730080 O\n0.575021 0.330406 0.769920 O\n0.924979 0.694899 0.755385 O\n0.439513 0.169594 0.744615 O\n0.842807 0.066200 0.924478 O\n0.641723 0.918329 0.575522 O\n0.858277 0.433800 0.276606 O\n0.657193 0.581671 0.223394 O\n0.157193 0.933800 0.075522 O\n0.358277 0.081671 0.424478 O\n0.141723 0.566200 0.723394 O\n0.342807 0.418329 0.776606 O\n0.843581 0.333714 0.939298 O\n0.894415 0.904282 0.560702 O\n0.605585 0.166286 0.009867 O\n0.656419 0.595718 0.490133 O\n0.156419 0.666286 0.060702 O\n0.105585 0.095718 0.439298 O\n0.394415 0.833714 0.990133 O\n0.343581 0.404282 0.509867 O\n0.861940 0.187055 0.585052 O\n0.102003 0.276889 0.914948 O\n0.397997 0.312945 0.174886 O\n0.638060 0.223111 0.325114 O\n0.138060 0.812945 0.414948 O\n0.897997 0.723111 0.085052 O\n0.602003 0.687055 0.825114 O\n0.361940 0.776889 0.674886 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 4.867797204644966,
"density_atomic": 0.06832952511412628,
"volume": 761.0180213187176,
"volume_molar": 8.813380087073073,
"formula_full": "Na8 Tm4 P4 W4 O32",
"formula_reduced": "Na2TmPWO8",
"formula_anonymous": "ABCD2E8",
"energy": -406.63248176,
"energy_per_atom": -7.819855418461539,
"energy_above_hull": null,
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"energy_uncorrected": -366.89648176,
"band_gap": 4.8021,
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"updated_at": "2021-11-28T01:36:19.894000Z",
"spacegroup": 73
},
{
"id": "mp-1343780",
"created_at": "2022-09-04T14:42:19.881888Z",
"structure_string": "Sr2 Ca2 Mn2 P4 O16\n1.0\n5.758645 0.000000 0.000000\n-1.046467 6.889008 0.000000\n-1.913709 -3.565322 8.809189\nSr Ca Mn P O\n2 2 2 4 16\ndirect\n0.206921 0.751805 0.055554 Sr\n0.793079 0.248195 0.944446 Sr\n0.340310 0.757768 0.662321 Ca\n0.659690 0.242232 0.337679 Ca\n0.074744 0.279771 0.561950 Mn\n0.925256 0.720229 0.438050 Mn\n0.169315 0.194765 0.218299 P\n0.830685 0.805235 0.781701 P\n0.538663 0.734905 0.298333 P\n0.461337 0.265095 0.701667 P\n0.960364 0.672816 0.880189 O\n0.454401 0.286715 0.164631 O\n0.890021 0.031853 0.776401 O\n0.275417 0.408786 0.691321 O\n0.545599 0.713285 0.835369 O\n0.426086 0.136880 0.597042 O\n0.573914 0.863120 0.402958 O\n0.401475 0.129516 0.866722 O\n0.109979 0.968147 0.223599 O\n0.598525 0.870484 0.133278 O\n0.039636 0.327184 0.119811 O\n0.037225 0.193489 0.382503 O\n0.962775 0.806511 0.617497 O\n0.260867 0.598083 0.369088 O\n0.724583 0.591214 0.308679 O\n0.739133 0.401917 0.630912 O\n",
"nsites": 26,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O-P-Sr",
"density": 3.5406603946499082,
"density_atomic": 0.07439785672140563,
"volume": 349.472433021304,
"volume_molar": 8.094508397669095,
"formula_full": "Sr2 Ca2 Mn2 P4 O16",
"formula_reduced": "SrCaMn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -127.08229941,
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"updated_at": "2021-11-28T01:35:47.650000Z",
"spacegroup": 2
},
{
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}