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{
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"results": [
{
"id": "mp-774458",
"created_at": "2022-09-04T14:44:31.096865Z",
"structure_string": "Li8 Mn2 V6 P16 O56\n1.0\n8.279049 0.000000 0.000000\n0.000000 4.872657 0.000000\n0.000000 0.602794 26.707817\nLi Mn V P O\n8 2 6 16 56\ndirect\n0.362616 0.161981 0.080921 Li\n0.362693 0.161903 0.580542 Li\n0.862768 0.338030 0.169345 Li\n0.862494 0.336782 0.668716 Li\n0.362768 0.661970 0.830655 Li\n0.362494 0.663218 0.331284 Li\n0.862616 0.838019 0.919079 Li\n0.862693 0.838097 0.419458 Li\n0.999212 0.149321 0.567446 Mn\n0.499212 0.850679 0.432554 Mn\n0.999741 0.148691 0.067829 V\n0.499760 0.351234 0.182221 V\n0.499388 0.351654 0.682091 V\n0.999760 0.648766 0.817779 V\n0.999388 0.648346 0.317909 V\n0.499741 0.851309 0.932171 V\n0.180292 0.139393 0.880531 P\n0.783367 0.169767 0.771422 P\n0.180036 0.138886 0.379770 P\n0.784146 0.169376 0.271542 P\n0.283856 0.330420 0.978530 P\n0.680373 0.360753 0.869488 P\n0.285749 0.332203 0.477908 P\n0.678695 0.359516 0.369675 P\n0.180373 0.639247 0.130512 P\n0.783856 0.669580 0.021470 P\n0.178695 0.640484 0.630325 P\n0.785750 0.667797 0.522092 P\n0.283367 0.830233 0.228578 P\n0.680292 0.860607 0.119469 P\n0.284146 0.830624 0.728458 P\n0.680036 0.861114 0.620230 P\n0.843849 0.005033 0.123451 O\n0.538295 0.054280 0.129435 O\n0.677770 0.094374 0.901412 O\n0.842355 0.002327 0.625647 O\n0.536181 0.053055 0.629415 O\n0.433645 0.143750 0.979338 O\n0.677168 0.093201 0.401916 O\n0.323749 0.124563 0.212696 O\n0.152801 0.218865 0.938289 O\n0.435454 0.143576 0.478811 O\n0.696337 0.188220 0.221301 O\n0.324406 0.124513 0.712964 O\n0.652612 0.281202 0.811912 O\n0.154513 0.219849 0.437915 O\n0.695359 0.188668 0.721570 O\n0.196220 0.311966 0.028628 O\n0.933550 0.355662 0.770745 O\n0.652344 0.280668 0.311696 O\n0.824102 0.375386 0.037135 O\n0.200922 0.318146 0.528332 O\n0.178106 0.405575 0.848739 O\n0.933326 0.356682 0.270650 O\n0.826006 0.369740 0.537222 O\n0.175422 0.408240 0.348606 O\n0.038115 0.445711 0.120457 O\n0.843813 0.504947 0.873567 O\n0.343813 0.495053 0.126433 O\n0.036780 0.446003 0.620397 O\n0.538115 0.554289 0.879543 O\n0.842771 0.503367 0.373498 O\n0.342771 0.496633 0.626502 O\n0.536780 0.553997 0.379603 O\n0.678106 0.594425 0.151261 O\n0.324102 0.624614 0.962865 O\n0.433550 0.644338 0.229255 O\n0.675422 0.591760 0.651394 O\n0.696220 0.688034 0.971372 O\n0.326006 0.630260 0.462778 O\n0.152612 0.718798 0.188088 O\n0.433326 0.643318 0.729350 O\n0.700922 0.681854 0.471668 O\n0.196337 0.811780 0.778699 O\n0.652801 0.781135 0.061711 O\n0.152344 0.719332 0.688304 O\n0.823749 0.875437 0.787304 O\n0.195359 0.811332 0.278430 O\n0.933645 0.856250 0.020662 O\n0.654513 0.780151 0.562085 O\n0.824406 0.875487 0.287036 O\n0.177770 0.905626 0.098588 O\n0.935454 0.856424 0.521189 O\n0.038295 0.945720 0.870565 O\n0.343849 0.994967 0.876549 O\n0.177168 0.906799 0.598084 O\n0.036181 0.946945 0.370585 O\n0.342355 0.997673 0.374353 O\n",
"nsites": 88,
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"elements": [
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"O"
],
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"density": 2.8706743966325132,
"density_atomic": 0.08167666305221938,
"volume": 1077.4191392189693,
"volume_molar": 7.373147402153035,
"formula_full": "Li8 Mn2 V6 P16 O56",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -688.934985,
"energy_per_atom": -7.828806647727273,
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"energy_uncorrected": -636.926985,
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"updated_at": "2021-11-28T01:36:43.135000Z",
"spacegroup": 4
},
{
"id": "mp-772873",
"created_at": "2022-09-04T14:44:30.929966Z",
"structure_string": "V4 Ni2 P6 O24\n1.0\n8.473558 -0.099294 -0.070086\n4.181570 7.370585 -0.070086\n4.181570 2.402615 6.968347\nV Ni P O\n4 2 6 24\ndirect\n0.142030 0.142030 0.142030 V\n0.357970 0.357970 0.357970 V\n0.642030 0.642030 0.642030 V\n0.857970 0.857970 0.857970 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.043670 0.750000 0.456330 P\n0.456330 0.043670 0.750000 P\n0.750000 0.456330 0.043670 P\n0.250000 0.543670 0.956330 P\n0.543670 0.956330 0.250000 P\n0.956330 0.250000 0.543670 P\n0.114643 0.315967 0.504163 O\n0.315967 0.504163 0.114643 O\n0.059006 0.909944 0.257740 O\n0.504163 0.114643 0.315967 O\n0.004163 0.815967 0.614643 O\n0.242260 0.590056 0.440994 O\n0.257740 0.059006 0.909944 O\n0.440994 0.242260 0.590056 O\n0.184033 0.385357 0.995837 O\n0.590056 0.440994 0.242260 O\n0.090056 0.742260 0.940994 O\n0.385357 0.995837 0.184033 O\n0.614643 0.004163 0.815967 O\n0.909944 0.257740 0.059006 O\n0.409944 0.559006 0.757740 O\n0.815967 0.614643 0.004163 O\n0.559006 0.757740 0.409944 O\n0.742260 0.940994 0.090056 O\n0.757740 0.409944 0.559006 O\n0.995837 0.184033 0.385357 O\n0.495837 0.885357 0.684033 O\n0.940994 0.090056 0.742260 O\n0.684033 0.495837 0.885357 O\n0.885357 0.684033 0.495837 O\n",
"nsites": 36,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-V",
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"density_atomic": 0.08163008434354337,
"volume": 441.01387729176673,
"volume_molar": 7.377354572678852,
"formula_full": "V4 Ni2 P6 O24",
"formula_reduced": "V2Ni(PO4)3",
"formula_anonymous": "AB2C3D12",
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"updated_at": "2021-11-28T01:36:39.420000Z",
"spacegroup": 167
},
{
"id": "mp-1235333",
"created_at": "2022-09-04T14:44:31.171037Z",
"structure_string": "Li1 Ti8 O16\n1.0\n5.190096 0.031634 -0.029115\n0.033896 5.565621 -0.036253\n-0.053437 -0.061891 9.299736\nLi Ti O\n1 8 16\ndirect\n0.558762 0.623229 0.599880 Li\n0.121596 0.391124 0.628413 Ti\n0.645864 0.604307 0.887059 Ti\n0.374102 0.907847 0.368196 Ti\n0.871929 0.103553 0.129428 Ti\n0.882765 0.608940 0.364799 Ti\n0.370417 0.395791 0.129686 Ti\n0.633580 0.111153 0.635006 Ti\n0.143359 0.893636 0.870450 Ti\n0.456995 0.388187 0.734122 O\n0.954858 0.612240 0.768216 O\n0.047241 0.885020 0.269756 O\n0.545613 0.108356 0.231926 O\n0.552146 0.608854 0.268901 O\n0.048397 0.383945 0.234316 O\n0.959711 0.109669 0.731515 O\n0.464818 0.878015 0.762507 O\n0.821568 0.848565 0.993015 O\n0.309946 0.145800 0.510255 O\n0.689649 0.344123 0.012946 O\n0.205487 0.640208 0.493936 O\n0.188702 0.144361 0.010142 O\n0.695112 0.863555 0.488335 O\n0.317951 0.646140 0.990981 O\n0.801933 0.372430 0.514785 O\n",
"nsites": 25,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.992836927036756,
"density_atomic": 0.09307415893204542,
"volume": 268.6030181401135,
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"formula_full": "Li1 Ti8 O16",
"formula_reduced": "LiTi8O16",
"formula_anonymous": "AB8C16",
"energy": -229.0906734,
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{
"id": "mp-1096545",
"created_at": "2022-09-04T14:44:31.210892Z",
"structure_string": "Li1 Mg2 Cd1\n1.0\n-5.931944 6.008799 8.387754\n5.931944 -6.008799 8.387754\n5.931944 6.008799 -8.387754\nLi Mg Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.751290 0.000000 0.751290 Mg\n0.248710 0.000000 0.248710 Mg\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Cd"
],
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"volume": 1195.8876894907605,
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"formula_full": "Li1 Mg2 Cd1",
"formula_reduced": "LiMg2Cd",
"formula_anonymous": "ABC2",
"energy": -2.15953473,
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},
{
"id": "mp-2105",
"created_at": "2022-09-04T14:44:31.236627Z",
"structure_string": "Hf6 Si4\n1.0\n7.030757 0.000000 0.000000\n0.000000 7.030757 0.000000\n0.000000 0.000000 3.671195\nHf Si\n6 4\ndirect\n0.826777 0.673223 0.500000 Hf\n0.326777 0.826777 0.500000 Hf\n0.173223 0.326777 0.500000 Hf\n0.673223 0.173223 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.123949 0.623949 0.000000 Si\n0.623949 0.876051 0.000000 Si\n0.376051 0.123949 0.000000 Si\n0.876051 0.376051 0.000000 Si\n",
"nsites": 10,
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],
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"formula_full": "Hf6 Si4",
"formula_reduced": "Hf3Si2",
"formula_anonymous": "A2B3",
"energy": -89.14492006,
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{
"id": "mp-1200419",
"created_at": "2022-09-04T14:44:31.239941Z",
"structure_string": "Pr2 P8 N2 O24\n1.0\n6.387286 4.018360 0.000000\n-6.387286 4.018360 0.000000\n0.000000 3.753008 10.115941\nPr P N O\n2 8 2 24\ndirect\n0.120041 0.879959 0.250000 Pr\n0.879959 0.120041 0.750000 Pr\n0.709699 0.371542 0.501180 P\n0.628458 0.290301 0.998820 P\n0.290301 0.628458 0.498820 P\n0.371542 0.709699 0.001180 P\n0.692402 0.734282 0.559106 P\n0.265718 0.307598 0.940894 P\n0.307598 0.265718 0.440894 P\n0.734282 0.692402 0.059106 P\n0.819488 0.180512 0.250000 N\n0.180512 0.819488 0.750000 N\n0.473138 0.719512 0.564997 O\n0.280488 0.526862 0.935003 O\n0.526862 0.280488 0.435003 O\n0.719512 0.473138 0.064997 O\n0.639269 0.496694 0.588074 O\n0.503306 0.360731 0.911926 O\n0.360731 0.503306 0.411926 O\n0.496694 0.639269 0.088074 O\n0.903634 0.512745 0.390019 O\n0.487255 0.096366 0.109981 O\n0.096366 0.487255 0.609981 O\n0.512745 0.903634 0.890019 O\n0.696970 0.192520 0.597782 O\n0.807480 0.303030 0.902218 O\n0.303030 0.807480 0.402218 O\n0.192520 0.696970 0.097782 O\n0.749557 0.806200 0.673833 O\n0.193800 0.250443 0.826167 O\n0.250443 0.193800 0.326167 O\n0.806200 0.749557 0.173833 O\n0.842222 0.859468 0.423595 O\n0.140532 0.157778 0.076405 O\n0.157778 0.140532 0.576405 O\n0.859468 0.842222 0.923595 O\n",
"nsites": 36,
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"volume": 519.2798709627433,
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"formula_full": "Pr2 P8 N2 O24",
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"energy": -271.97082107,
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"spacegroup": 15
},
{
"id": "mp-1340134",
"created_at": "2022-09-04T14:44:31.247529Z",
"structure_string": "Ba2 Tl2 Zn3 Ni4 O12\n1.0\n1.859969 23.351009 0.000000\n-1.859969 23.351009 0.000000\n0.000000 0.273376 3.608939\nBa Tl Zn Ni O\n2 2 3 4 12\ndirect\n0.843692 0.843692 0.166396 Ba\n0.158562 0.158562 0.838537 Ba\n0.277887 0.277887 0.722953 Tl\n0.725265 0.725265 0.274882 Tl\n0.926804 0.926804 0.066902 Zn\n0.069494 0.069494 0.928769 Zn\n0.998928 0.998928 0.999917 Zn\n0.462276 0.462276 0.531602 Ni\n0.602268 0.602268 0.395761 Ni\n0.396255 0.396255 0.610207 Ni\n0.532188 0.532188 0.467945 Ni\n0.620997 0.620997 0.877053 O\n0.480542 0.480542 0.012037 O\n0.771295 0.771295 0.229687 O\n0.019821 0.019821 0.479330 O\n0.232150 0.232150 0.766917 O\n0.883317 0.883317 0.628452 O\n0.408549 0.408549 0.098143 O\n0.681131 0.681131 0.316377 O\n0.089095 0.089095 0.409209 O\n0.949317 0.949317 0.544761 O\n0.550995 0.550995 0.949413 O\n0.322267 0.322267 0.684750 O\n",
"nsites": 23,
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"density": 6.920046758797181,
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"formula_full": "Ba2 Tl2 Zn3 Ni4 O12",
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"energy": -128.64628663000002,
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"spacegroup": 8
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{
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