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{
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"results": [
{
"id": "mp-977148",
"created_at": "2022-09-04T14:48:18.537614Z",
"structure_string": "Li6 Be6 H18\n1.0\n2.923457 -5.086562 0.000000\n2.923457 5.086562 0.000000\n0.000000 0.000000 8.322584\nLi Be H\n6 6 18\ndirect\n0.500000 0.500000 0.500000 Li\n0.171854 0.828146 0.500000 Li\n0.828146 0.171854 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.171854 0.828146 0.000000 Li\n0.828146 0.171854 0.000000 Li\n0.080394 0.080394 0.750000 Be\n0.834468 0.589725 0.750000 Be\n0.589725 0.834468 0.750000 Be\n0.919606 0.919606 0.250000 Be\n0.410275 0.165532 0.250000 Be\n0.165532 0.410275 0.250000 Be\n0.191604 0.191604 0.599226 H\n0.834360 0.477109 0.601630 H\n0.477109 0.834360 0.601630 H\n0.590569 0.590569 0.750000 H\n0.079218 0.835673 0.750000 H\n0.835673 0.079218 0.750000 H\n0.834360 0.477109 0.898370 H\n0.477109 0.834360 0.898370 H\n0.191604 0.191604 0.900774 H\n0.808396 0.808396 0.099226 H\n0.522891 0.165640 0.101630 H\n0.165640 0.522891 0.101630 H\n0.409431 0.409431 0.250000 H\n0.164327 0.920782 0.250000 H\n0.920782 0.164327 0.250000 H\n0.522891 0.165640 0.398370 H\n0.165640 0.522891 0.398370 H\n0.808396 0.808396 0.400774 H\n",
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"formula_full": "Li6 Be6 H18",
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},
{
"id": "mp-1173649",
"created_at": "2022-09-04T14:45:36.919662Z",
"structure_string": "Na1 Ni2 H3 S2 O10\n1.0\n4.905631 -0.136559 2.188529\n0.996012 4.805395 2.188529\n-0.437184 -0.345860 7.372942\nNa Ni H S O\n1 2 3 2 10\ndirect\n0.502032 0.502032 0.499051 Na\n0.003472 0.502569 0.998847 Ni\n0.502569 0.003472 0.998847 Ni\n0.305880 0.305880 0.229813 H\n0.505668 0.505668 0.997387 H\n0.698599 0.698599 0.767336 H\n0.097038 0.097038 0.703948 S\n0.908258 0.908258 0.292484 S\n0.224540 0.224540 0.494760 O\n0.348825 0.348825 0.082020 O\n0.193941 0.193941 0.834724 O\n0.210823 0.821217 0.246009 O\n0.183662 0.794009 0.750704 O\n0.821217 0.210823 0.246009 O\n0.794009 0.183662 0.750704 O\n0.811086 0.811086 0.162039 O\n0.657021 0.657021 0.914944 O\n0.780362 0.780362 0.502375 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.0986320103184379,
"volume": 182.49653375092112,
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"formula_full": "Na1 Ni2 H3 S2 O10",
"formula_reduced": "NaNi2H3(SO5)2",
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"updated_at": "2021-11-28T01:37:05.482000Z",
"spacegroup": 12
},
{
"id": "mp-17056",
"created_at": "2022-09-04T14:39:46.548122Z",
"structure_string": "Li6 Zn6 P6 O24\n1.0\n5.050778 -6.937906 0.000000\n5.050778 6.937906 0.000000\n-4.479346 0.000000 7.319860\nLi Zn P O\n6 6 6 24\ndirect\n0.387909 0.789544 0.570708 Li\n0.873063 0.106071 0.278156 Li\n0.106071 0.278156 0.873063 Li\n0.278156 0.873063 0.106071 Li\n0.789544 0.570708 0.387909 Li\n0.570708 0.387909 0.789544 Li\n0.947011 0.544607 0.763722 Zn\n0.544607 0.763722 0.947011 Zn\n0.763722 0.947011 0.544607 Zn\n0.057503 0.462644 0.230436 Zn\n0.462644 0.230436 0.057503 Zn\n0.230436 0.057503 0.462644 Zn\n0.905832 0.717969 0.124191 P\n0.717969 0.124191 0.905832 P\n0.124191 0.905832 0.717969 P\n0.208559 0.431471 0.614596 P\n0.431471 0.614596 0.208559 P\n0.614596 0.208559 0.431471 P\n0.311445 0.632050 0.310880 O\n0.691092 0.353277 0.631650 O\n0.631650 0.691092 0.353277 O\n0.923591 0.256120 0.979799 O\n0.256120 0.979799 0.923591 O\n0.979799 0.923591 0.256120 O\n0.698569 0.023440 0.027286 O\n0.023440 0.027286 0.698569 O\n0.027286 0.698569 0.023440 O\n0.353277 0.631650 0.691092 O\n0.310880 0.311445 0.632050 O\n0.632050 0.310880 0.311445 O\n0.410695 0.075264 0.359621 O\n0.359621 0.410695 0.075264 O\n0.075264 0.359621 0.410695 O\n0.643345 0.980012 0.706764 O\n0.706764 0.643345 0.980012 O\n0.980012 0.706764 0.643345 O\n0.235350 0.914427 0.605299 O\n0.605299 0.235350 0.914427 O\n0.914427 0.605299 0.235350 O\n0.729008 0.099750 0.418400 O\n0.418400 0.729008 0.099750 O\n0.099750 0.418400 0.729008 O\n",
"nsites": 42,
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"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "Li-O-P-Zn",
"density": 3.249617740285685,
"density_atomic": 0.08187094973844079,
"volume": 513.0024768758701,
"volume_molar": 7.355650299940797,
"formula_full": "Li6 Zn6 P6 O24",
"formula_reduced": "LiZnPO4",
"formula_anonymous": "ABCD4",
"energy": -277.06605892,
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"updated_at": "2021-11-28T01:34:42.935000Z",
"spacegroup": 146
},
{
"id": "mp-1110835",
"created_at": "2022-09-04T14:47:07.755439Z",
"structure_string": "K2 Li1 Sb1 F6\n1.0\n0.000000 4.299467 4.299467\n4.299467 0.000000 4.299467\n4.299467 4.299467 0.000000\nK Li Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.743999 0.256001 0.256001 F\n0.256001 0.256001 0.743999 F\n0.256001 0.743999 0.743999 F\n0.256001 0.743999 0.256001 F\n0.743999 0.256001 0.743999 F\n0.743999 0.743999 0.256001 F\n",
"nsites": 10,
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"elements": [
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"Li",
"Sb",
"F"
],
"chemical_system": "F-K-Li-Sb",
"density": 3.3521909126525675,
"density_atomic": 0.06291093568308251,
"volume": 158.95487630919337,
"volume_molar": 9.572486396223518,
"formula_full": "K2 Li1 Sb1 F6",
"formula_reduced": "K2LiSbF6",
"formula_anonymous": "ABC2D6",
"energy": -48.73394909,
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"updated_at": "2021-11-28T01:37:58.925000Z",
"spacegroup": 225
},
{
"id": "mp-556802",
"created_at": "2022-09-04T14:48:25.948299Z",
"structure_string": "Na4 Sr4 Fe4 F24\n1.0\n5.473595 0.000000 0.000000\n0.000000 9.467979 0.000000\n0.000000 0.000000 10.518445\nNa Sr Fe F\n4 4 4 24\ndirect\n0.042744 0.647407 0.084273 Na\n0.542744 0.852593 0.915727 Na\n0.457256 0.352593 0.584273 Na\n0.957256 0.147407 0.415727 Na\n0.493040 0.815161 0.323270 Sr\n0.506960 0.315161 0.176730 Sr\n0.006960 0.184839 0.823270 Sr\n0.993040 0.684839 0.676730 Sr\n0.036837 0.000760 0.126303 Fe\n0.536837 0.499240 0.873697 Fe\n0.963163 0.500760 0.373697 Fe\n0.463163 0.999240 0.626303 Fe\n0.210092 0.622529 0.295789 F\n0.140300 0.496107 0.534494 F\n0.788405 0.643289 0.913053 F\n0.711595 0.356711 0.413053 F\n0.859700 0.996107 0.965506 F\n0.781096 0.659477 0.451664 F\n0.341298 0.661534 0.817603 F\n0.158702 0.338466 0.317603 F\n0.640300 0.003893 0.465506 F\n0.359700 0.503893 0.034494 F\n0.219392 0.021153 0.285573 F\n0.281096 0.840523 0.548336 F\n0.218904 0.159477 0.048336 F\n0.780608 0.521153 0.214427 F\n0.718904 0.340523 0.951664 F\n0.280608 0.978847 0.785573 F\n0.719392 0.478847 0.714427 F\n0.789908 0.122529 0.204211 F\n0.211595 0.143289 0.586947 F\n0.289908 0.377471 0.795789 F\n0.288405 0.856711 0.086947 F\n0.710092 0.877471 0.704211 F\n0.658702 0.161534 0.682397 F\n0.841298 0.838466 0.182397 F\n",
"nsites": 36,
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"elements": [
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"F"
],
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"density": 3.4172408995482506,
"density_atomic": 0.06604212125692825,
"volume": 545.1066579152825,
"volume_molar": 9.11863617549722,
"formula_full": "Na4 Sr4 Fe4 F24",
"formula_reduced": "NaSrFeF6",
"formula_anonymous": "ABCD6",
"energy": -210.28213693,
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"spacegroup": 19
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{
"id": "mp-1199536",
"created_at": "2022-09-04T14:43:07.867890Z",
"structure_string": "Sn4 Mo4 H24 C8 O16\n1.0\n7.380515 0.000000 0.000000\n0.000000 7.443991 0.000000\n0.000000 0.000000 13.731880\nSn Mo H C O\n4 4 24 8 16\ndirect\n0.725916 0.750000 0.372653 Sn\n0.774084 0.750000 0.872653 Sn\n0.274084 0.250000 0.627347 Sn\n0.225916 0.250000 0.127347 Sn\n0.565297 0.250000 0.385501 Mo\n0.934703 0.250000 0.885501 Mo\n0.434703 0.750000 0.614499 Mo\n0.065297 0.750000 0.114499 Mo\n0.966464 0.750000 0.518422 H\n0.533536 0.750000 0.018422 H\n0.033536 0.250000 0.481578 H\n0.466464 0.250000 0.981578 H\n0.059175 0.870691 0.416412 H\n0.440825 0.629309 0.916412 H\n0.940825 0.370691 0.583588 H\n0.559175 0.129309 0.083588 H\n0.940825 0.129309 0.583588 H\n0.559175 0.370691 0.083588 H\n0.059175 0.629309 0.416412 H\n0.440825 0.870691 0.916412 H\n0.384312 0.750000 0.311651 H\n0.115688 0.750000 0.811651 H\n0.615688 0.250000 0.688349 H\n0.884312 0.250000 0.188349 H\n0.521213 0.629154 0.225312 H\n0.978787 0.870846 0.725312 H\n0.478787 0.129154 0.774688 H\n0.021213 0.370846 0.274688 H\n0.478787 0.370846 0.774688 H\n0.021213 0.129154 0.274688 H\n0.521213 0.870846 0.225312 H\n0.978787 0.629154 0.725312 H\n0.986176 0.750000 0.439428 C\n0.513824 0.750000 0.939428 C\n0.013824 0.250000 0.560572 C\n0.486176 0.250000 0.060572 C\n0.511094 0.750000 0.270145 C\n0.988906 0.750000 0.770145 C\n0.488906 0.250000 0.729855 C\n0.011094 0.250000 0.229855 C\n0.705766 0.448146 0.382357 O\n0.794234 0.051854 0.882357 O\n0.294234 0.948146 0.617643 O\n0.205766 0.551854 0.117643 O\n0.294234 0.551854 0.617643 O\n0.205766 0.948146 0.117643 O\n0.705766 0.051854 0.382357 O\n0.794234 0.448146 0.882357 O\n0.432571 0.250000 0.496491 O\n0.067429 0.250000 0.996491 O\n0.567429 0.750000 0.503509 O\n0.932571 0.750000 0.003509 O\n0.419582 0.250000 0.283318 O\n0.080418 0.250000 0.783318 O\n0.580418 0.750000 0.716682 O\n0.919582 0.750000 0.216682 O\n",
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],
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"formula_full": "Sn4 Mo4 H24 C8 O16",
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"energy": -342.19339189,
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"updated_at": "2021-11-28T01:36:11.442000Z",
"spacegroup": 62
},
{
"id": "mp-627077",
"created_at": "2022-09-04T14:47:16.496602Z",
"structure_string": "Ba8 H16 O16\n1.0\n7.191806 0.000000 0.000000\n-0.344523 7.916232 0.000000\n-0.987464 -0.185067 9.249084\nBa H O\n8 16 16\ndirect\n0.240502 0.863052 0.906563 Ba\n0.720975 0.632973 0.398414 Ba\n0.773592 0.102121 0.098285 Ba\n0.255101 0.373283 0.621650 Ba\n0.307485 0.978992 0.334722 Ba\n0.795188 0.545364 0.832310 Ba\n0.728221 0.041851 0.680665 Ba\n0.184373 0.469334 0.184460 Ba\n0.194091 0.969764 0.621861 H\n0.665915 0.491863 0.115496 H\n0.821750 0.033387 0.387495 H\n0.130210 0.397078 0.892275 H\n0.427868 0.227890 0.166146 H\n0.703027 0.354509 0.561883 H\n0.570202 0.786873 0.817146 H\n0.071259 0.725917 0.334507 H\n0.149857 0.178850 0.968366 H\n0.575830 0.261254 0.381981 H\n0.916854 0.743826 0.122219 H\n0.408363 0.730515 0.600492 H\n0.948151 0.259188 0.404303 H\n0.480244 0.255873 0.895653 H\n0.037665 0.753006 0.591448 H\n0.534361 0.737336 0.095312 H\n0.317833 0.028844 0.625714 O\n0.799920 0.472332 0.129161 O\n0.692588 0.985197 0.384872 O\n0.169057 0.518577 0.887123 O\n0.382938 0.150743 0.084773 O\n0.839784 0.363460 0.580675 O\n0.624206 0.844810 0.908683 O\n0.117554 0.661165 0.419822 O\n0.029132 0.176899 0.906546 O\n0.467363 0.332043 0.374349 O\n0.022724 0.824946 0.144014 O\n0.514327 0.665322 0.637666 O\n0.027862 0.201052 0.341424 O\n0.562250 0.283069 0.820777 O\n0.978698 0.801533 0.673024 O\n0.457476 0.707852 0.173098 O\n",
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -600.51645611,
"band_gap": 4.1097,
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"total_magnetization": 40.0480562,
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"updated_at": "2021-11-28T01:36:59.155000Z",
"spacegroup": 14
},
{
"id": "mp-531956",
"created_at": "2022-09-04T14:42:15.371877Z",
"structure_string": "Hf9 Sc12 O36\n1.0\n6.177823 0.000000 0.000000\n-1.038058 6.105637 0.000000\n-2.154795 -2.516135 17.846995\nHf Sc O\n9 12 36\ndirect\n0.334834 0.336763 0.331584 Hf\n0.669192 0.670241 0.665096 Hf\n0.507485 0.038261 0.897128 Hf\n0.063139 0.888361 0.203019 Hf\n0.394257 0.220647 0.537892 Hf\n0.492607 0.971725 0.102187 Hf\n0.825112 0.299141 0.435505 Hf\n0.251093 0.562054 0.955683 Hf\n0.158723 0.629265 0.769148 Hf\n0.834181 0.370186 0.227046 Sc\n0.735589 0.442364 0.045645 Sc\n0.165644 0.700582 0.559338 Sc\n0.270103 0.448509 0.131441 Sc\n0.065156 0.773316 0.380357 Sc\n0.994161 0.997868 0.999174 Sc\n0.603266 0.786396 0.464059 Sc\n0.400516 0.106238 0.714363 Sc\n0.933253 0.110444 0.797454 Sc\n0.606622 0.892847 0.288221 Sc\n0.941540 0.226560 0.621752 Sc\n0.727282 0.556049 0.868979 Sc\n0.698843 0.092535 0.025590 O\n0.163737 0.310335 0.225237 O\n0.051751 0.423478 0.367359 O\n0.559009 0.317919 0.140260 O\n0.496413 0.640854 0.558520 O\n0.388248 0.756684 0.703278 O\n0.116812 0.339438 0.021260 O\n0.962152 0.571950 0.140763 O\n0.886710 0.646592 0.474028 O\n0.821938 0.977801 0.891956 O\n0.855936 0.697758 0.272532 O\n0.451129 0.672478 0.352668 O\n0.294616 0.903283 0.474503 O\n0.225752 0.982403 0.811289 O\n0.486477 0.647369 0.058516 O\n0.190428 0.028170 0.606259 O\n0.782002 0.006601 0.685478 O\n0.624311 0.226210 0.810067 O\n0.374040 0.779941 0.192491 O\n0.219225 0.994112 0.312035 O\n0.821550 0.976436 0.394810 O\n0.499069 0.360711 0.940399 O\n0.771090 0.010569 0.186891 O\n0.704698 0.115393 0.526528 O\n0.551072 0.328541 0.646785 O\n0.156096 0.307678 0.727847 O\n0.167217 0.007273 0.106892 O\n0.102575 0.341248 0.522040 O\n0.041659 0.437721 0.858076 O\n0.904834 0.647096 0.976882 O\n0.634647 0.246867 0.307430 O\n0.493479 0.333363 0.439273 O\n0.430037 0.681281 0.860597 O\n0.968967 0.579738 0.640997 O\n0.834629 0.674366 0.772785 O\n0.295099 0.907987 0.972610 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Hf",
"Sc",
"O"
],
"chemical_system": "Hf-O-Sc",
"density": 6.714029303592062,
"density_atomic": 0.08467268116765797,
"volume": 673.1805254534921,
"volume_molar": 7.1122594406520925,
"formula_full": "Hf9 Sc12 O36",
"formula_reduced": "Hf3Sc4O12",
"formula_anonymous": "A3B4C12",
"energy": -570.4018899299999,
"energy_per_atom": -10.007050700526314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -545.66988993,
"band_gap": 4.1098,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.298000Z",
"spacegroup": 1
}
]
}