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{
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"results": [
{
"id": "mp-1094920",
"created_at": "2022-09-04T14:43:13.960550Z",
"structure_string": "Mg1 Zn3\n1.0\n1.488605 -2.578339 0.000000\n1.488605 2.578339 0.000000\n0.000000 0.000000 8.778603\nMg Zn\n1 3\ndirect\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Zn\n0.000000 0.000000 0.759833 Zn\n0.000000 0.000000 0.240167 Zn\n",
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"formula_full": "Mg1 Zn3",
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{
"id": "mp-1074307",
"created_at": "2022-09-04T14:43:11.642373Z",
"structure_string": "Mg8 Si6\n1.0\n4.685725 0.000000 0.000000\n1.000344 7.438743 0.000000\n1.117972 0.432456 7.521714\nMg Si\n8 6\ndirect\n0.052274 0.026352 0.294450 Mg\n0.543350 0.793220 0.532504 Mg\n0.315853 0.451989 0.769979 Mg\n0.811541 0.259963 0.977006 Mg\n0.188459 0.740037 0.022994 Mg\n0.456650 0.206780 0.467496 Mg\n0.684147 0.548011 0.230021 Mg\n0.947726 0.973648 0.705550 Mg\n0.386304 0.075401 0.870677 Si\n0.613696 0.924599 0.129323 Si\n0.762904 0.629849 0.832628 Si\n0.884305 0.375206 0.577570 Si\n0.115695 0.624794 0.422430 Si\n0.237096 0.370151 0.167372 Si\n",
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"volume": 262.17614142796685,
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"formula_full": "Mg8 Si6",
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"updated_at": "2021-11-28T01:36:15.469000Z",
"spacegroup": 2
},
{
"id": "mp-20846",
"created_at": "2022-09-04T14:43:11.661976Z",
"structure_string": "Ca8 In16 Ir8\n1.0\n5.763757 0.000000 0.000000\n0.000000 7.960570 0.000000\n0.000000 0.000000 16.066435\nCa In Ir\n8 16 8\ndirect\n0.461054 0.750000 0.138210 Ca\n0.961054 0.250000 0.361790 Ca\n0.538946 0.250000 0.861790 Ca\n0.038946 0.750000 0.638210 Ca\n0.747964 0.750000 0.397615 Ca\n0.247964 0.250000 0.102385 Ca\n0.252036 0.250000 0.602385 Ca\n0.752036 0.750000 0.897615 Ca\n0.748325 0.445950 0.539288 In\n0.251675 0.945950 0.460712 In\n0.751675 0.054050 0.039288 In\n0.967022 0.950066 0.212187 In\n0.248325 0.554050 0.960712 In\n0.748325 0.054050 0.539288 In\n0.248325 0.945950 0.960712 In\n0.251675 0.554050 0.460712 In\n0.032978 0.049934 0.787813 In\n0.467022 0.049934 0.287813 In\n0.032978 0.450066 0.787813 In\n0.532978 0.549934 0.712187 In\n0.467022 0.450066 0.287813 In\n0.532978 0.950066 0.712187 In\n0.967022 0.549934 0.212187 In\n0.751675 0.445950 0.039288 In\n0.234116 0.750000 0.314195 Ir\n0.520665 0.750000 0.570271 Ir\n0.020665 0.250000 0.929729 Ir\n0.479335 0.250000 0.429729 Ir\n0.979335 0.750000 0.070271 Ir\n0.265884 0.750000 0.814195 Ir\n0.765884 0.250000 0.685805 Ir\n0.734116 0.250000 0.185805 Ir\n",
"nsites": 32,
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"elements": [
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"In",
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],
"chemical_system": "Ca-In-Ir",
"density": 8.32428313268565,
"density_atomic": 0.04340908470611463,
"volume": 737.1728802080099,
"volume_molar": 13.872996403335168,
"formula_full": "Ca8 In16 Ir8",
"formula_reduced": "CaIn2Ir",
"formula_anonymous": "ABC2",
"energy": -144.84325851,
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"updated_at": "2021-11-28T01:36:06.500000Z",
"spacegroup": 62
},
{
"id": "mp-1190192",
"created_at": "2022-09-04T14:43:11.691783Z",
"structure_string": "Rb4 I4 O8 F8\n1.0\n0.000000 -6.282066 0.000000\n-8.756778 0.000000 0.000000\n0.000000 0.000000 -8.854088\nRb I O F\n4 4 8 8\ndirect\n0.528342 0.288268 0.311372 Rb\n0.471658 0.711732 0.811372 Rb\n0.528342 0.211732 0.811372 Rb\n0.471658 0.788268 0.311372 Rb\n0.945219 0.008030 0.532349 I\n0.054781 0.991970 0.032349 I\n0.945219 0.491970 0.032349 I\n0.054781 0.508030 0.532349 I\n0.856790 0.202952 0.557357 O\n0.143210 0.797048 0.057357 O\n0.856790 0.297048 0.057357 O\n0.143210 0.702952 0.557357 O\n0.865306 0.970888 0.340260 O\n0.134694 0.029112 0.840260 O\n0.865306 0.529112 0.840260 O\n0.134694 0.470888 0.340260 O\n0.243094 0.072271 0.465896 F\n0.756906 0.927729 0.965896 F\n0.243094 0.427729 0.965896 F\n0.756906 0.572271 0.465896 F\n0.653550 0.930215 0.609226 F\n0.346450 0.069785 0.109226 F\n0.653550 0.569785 0.109226 F\n0.346450 0.430215 0.609226 F\n",
"nsites": 24,
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"elements": [
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"F"
],
"chemical_system": "F-I-O-Rb",
"density": 3.850647003741187,
"density_atomic": 0.04927431245493195,
"volume": 487.06920105584953,
"volume_molar": 12.221663702579445,
"formula_full": "Rb4 I4 O8 F8",
"formula_reduced": "RbI(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -109.64390409,
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"updated_at": "2021-11-28T01:36:02.871000Z",
"spacegroup": 29
},
{
"id": "mp-17060",
"created_at": "2022-09-04T14:43:11.702937Z",
"structure_string": "Na8 Al8 Se16\n1.0\n5.412762 5.412223 0.000000\n-5.412762 5.412223 0.000000\n0.000000 2.723196 14.047410\nNa Al Se\n8 8 16\ndirect\n0.221417 0.846468 0.119247 Na\n0.153532 0.778583 0.380753 Na\n0.778583 0.153532 0.880753 Na\n0.846468 0.221417 0.619247 Na\n0.657598 0.780807 0.372736 Na\n0.219193 0.342402 0.127264 Na\n0.342402 0.219193 0.627264 Na\n0.780807 0.657598 0.872736 Na\n0.712341 0.090496 0.151818 Al\n0.909504 0.287659 0.348182 Al\n0.287659 0.909504 0.848182 Al\n0.090496 0.712341 0.651818 Al\n0.416344 0.287723 0.348339 Al\n0.712277 0.583656 0.151661 Al\n0.583656 0.712277 0.651661 Al\n0.287723 0.416344 0.848339 Al\n0.946020 0.053980 0.250000 Se\n0.053980 0.946020 0.750000 Se\n0.429671 0.570329 0.250000 Se\n0.570329 0.429671 0.750000 Se\n0.736998 0.862618 0.050119 Se\n0.137382 0.263002 0.449881 Se\n0.263002 0.137382 0.949881 Se\n0.862618 0.736998 0.550119 Se\n0.429603 0.054150 0.250139 Se\n0.945850 0.570397 0.249861 Se\n0.570397 0.945850 0.749861 Se\n0.054150 0.429603 0.750139 Se\n0.636361 0.260704 0.453630 Se\n0.739296 0.363639 0.046370 Se\n0.363639 0.739296 0.546370 Se\n0.260704 0.636361 0.953630 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Al",
"Se"
],
"chemical_system": "Al-Na-Se",
"density": 3.3554791756951485,
"density_atomic": 0.038880255507233036,
"volume": 823.0398587284727,
"volume_molar": 15.488943376104304,
"formula_full": "Na8 Al8 Se16",
"formula_reduced": "NaAlSe2",
"formula_anonymous": "ABC2",
"energy": -136.99627245,
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"updated_at": "2021-11-28T01:36:12.291000Z",
"spacegroup": 15
},
{
"id": "mp-1196566",
"created_at": "2022-09-04T14:43:11.723205Z",
"structure_string": "Tl8 Te4 H24 Se4 O40\n1.0\n7.757981 0.000000 0.000000\n0.000000 11.838420 0.000000\n0.000000 4.418236 11.997996\nTl Te H Se O\n8 4 24 4 40\ndirect\n0.976594 0.130490 0.166211 Tl\n0.476594 0.369510 0.833789 Tl\n0.023406 0.869510 0.833789 Tl\n0.523406 0.630490 0.166211 Tl\n0.039433 0.390394 0.351927 Tl\n0.539433 0.109606 0.648073 Tl\n0.960567 0.609606 0.648073 Tl\n0.460567 0.890394 0.351927 Tl\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.209497 0.834299 0.607307 H\n0.709497 0.665701 0.392693 H\n0.790503 0.165701 0.392693 H\n0.290503 0.334299 0.607307 H\n0.991846 0.866458 0.385992 H\n0.491846 0.633542 0.614008 H\n0.008154 0.133542 0.614008 H\n0.508154 0.366458 0.385992 H\n0.249611 0.126050 0.407589 H\n0.749611 0.373950 0.592411 H\n0.750389 0.873950 0.592411 H\n0.250389 0.626050 0.407589 H\n0.162515 0.590407 0.111469 H\n0.662515 0.909593 0.888531 H\n0.837485 0.409593 0.888531 H\n0.337485 0.090407 0.111469 H\n0.240393 0.607434 0.869498 H\n0.740393 0.892566 0.130502 H\n0.759607 0.392566 0.130502 H\n0.259607 0.107434 0.869498 H\n0.106759 0.360937 0.909401 H\n0.606759 0.139063 0.090599 H\n0.893241 0.639063 0.090599 H\n0.393241 0.860937 0.909401 H\n0.996175 0.740517 0.252356 Se\n0.496175 0.759483 0.747644 Se\n0.003825 0.259483 0.747644 Se\n0.503825 0.240517 0.252356 Se\n0.084097 0.851870 0.614864 O\n0.584097 0.648130 0.385136 O\n0.915903 0.148130 0.385136 O\n0.415903 0.351870 0.614864 O\n0.062995 0.939941 0.380575 O\n0.562995 0.560059 0.619425 O\n0.937005 0.060059 0.619425 O\n0.437005 0.439941 0.380575 O\n0.227068 0.073398 0.487410 O\n0.727068 0.426602 0.512590 O\n0.772932 0.926602 0.512590 O\n0.272932 0.573398 0.487410 O\n0.191722 0.518708 0.093764 O\n0.691722 0.981292 0.906236 O\n0.808278 0.481292 0.906236 O\n0.308278 0.018708 0.093764 O\n0.110335 0.605606 0.862892 O\n0.610335 0.894394 0.137108 O\n0.889665 0.394394 0.137108 O\n0.389665 0.105606 0.862892 O\n0.115756 0.357649 0.989636 O\n0.615756 0.142351 0.010364 O\n0.884244 0.642351 0.010364 O\n0.384244 0.857649 0.989636 O\n0.905623 0.741510 0.372720 O\n0.405623 0.758490 0.627280 O\n0.094377 0.258490 0.627280 O\n0.594377 0.241510 0.372720 O\n0.208399 0.714575 0.273444 O\n0.708399 0.785425 0.726556 O\n0.791601 0.285425 0.726556 O\n0.291601 0.214575 0.273444 O\n0.954014 0.869335 0.149521 O\n0.454014 0.630665 0.850479 O\n0.045986 0.130665 0.850479 O\n0.545986 0.369335 0.149521 O\n0.908192 0.624435 0.222025 O\n0.408192 0.875565 0.777975 O\n0.091808 0.375565 0.777975 O\n0.591808 0.124435 0.222025 O\n",
"nsites": 80,
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"elements": [
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"Te",
"H",
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"O"
],
"chemical_system": "H-O-Se-Te-Tl",
"density": 4.709921570114841,
"density_atomic": 0.07260036746206554,
"volume": 1101.9227973164302,
"volume_molar": 8.294917740115617,
"formula_full": "Tl8 Te4 H24 Se4 O40",
"formula_reduced": "Tl2TeH6SeO10",
"formula_anonymous": "ABC2D6E10",
"energy": -426.39731292,
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"spacegroup": 14
},
{
"id": "mp-753319",
"created_at": "2022-09-04T14:43:11.662185Z",
"structure_string": "Li3 Nb4 Sn1 O12\n1.0\n5.443455 0.000000 0.000000\n-0.009255 5.664446 0.000000\n-0.011699 -0.422953 7.823001\nLi Nb Sn O\n3 4 1 12\ndirect\n0.495580 0.936180 0.784286 Li\n0.004143 0.431225 0.786634 Li\n0.496766 0.930473 0.282218 Li\n0.008387 0.985822 0.994611 Nb\n0.500090 0.517867 0.502774 Nb\n0.999858 0.019096 0.507363 Nb\n0.504354 0.492104 0.982273 Nb\n0.005594 0.469127 0.262142 Sn\n0.292358 0.236433 0.433054 O\n0.110775 0.027929 0.741806 O\n0.310376 0.827254 0.037109 O\n0.221674 0.749279 0.445575 O\n0.802003 0.711166 0.928800 O\n0.384449 0.543128 0.741043 O\n0.561247 0.532927 0.237039 O\n0.192413 0.314392 0.016550 O\n0.807074 0.335907 0.543324 O\n0.701749 0.219095 0.928522 O\n0.896662 0.033251 0.236722 O\n0.704449 0.828147 0.537755 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Nb-O-Sn",
"density": 4.840524583247486,
"density_atomic": 0.08291336323632424,
"volume": 241.2156402701323,
"volume_molar": 7.2631726961013054,
"formula_full": "Li3 Nb4 Sn1 O12",
"formula_reduced": "Li3Nb4SnO12",
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"energy": -163.59103352,
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"spacegroup": 1
},
{
"id": "mp-861293",
"created_at": "2022-09-04T14:43:11.751818Z",
"structure_string": "Li16 Ni2 O8 F4\n1.0\n5.491306 0.000000 0.000000\n2.730858 4.783349 0.000000\n2.726442 1.499169 10.309810\nLi Ni O F\n16 2 8 4\ndirect\n0.112868 0.779375 0.675032 Li\n0.203478 0.574386 0.315770 Li\n0.067232 0.411457 0.817324 Li\n0.182299 0.232892 0.488674 Li\n0.282606 0.416100 0.005057 Li\n0.279892 0.947811 0.165043 Li\n0.431847 0.091478 0.666219 Li\n0.590543 0.307223 0.181205 Li\n0.409457 0.692777 0.818795 Li\n0.568153 0.908522 0.333781 Li\n0.720108 0.052189 0.834957 Li\n0.717394 0.583900 0.994943 Li\n0.817701 0.767108 0.511326 Li\n0.796522 0.425614 0.684230 Li\n0.932768 0.588543 0.182676 Li\n0.887132 0.220625 0.324968 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.037002 0.720286 0.882725 O\n0.269741 0.647250 0.120616 O\n0.140437 0.462455 0.618327 O\n0.526807 0.237718 0.379338 O\n0.473193 0.762282 0.620662 O\n0.859563 0.537545 0.381673 O\n0.730259 0.352750 0.879384 O\n0.962998 0.279714 0.117275 O\n0.376407 0.036956 0.860657 F\n0.219936 0.880666 0.364859 F\n0.780064 0.119334 0.635141 F\n0.623593 0.963044 0.139343 F\n",
"nsites": 30,
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"elements": [
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"F"
],
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"density": 2.651600896553581,
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"volume": 270.80605818943405,
"volume_molar": 5.436107336925076,
"formula_full": "Li16 Ni2 O8 F4",
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"energy": -153.29047082,
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"spacegroup": 2
},
{
"id": "mp-685011",
"created_at": "2022-09-04T14:43:11.776699Z",
"structure_string": "Te8 I3\n1.0\n2.320804 2.274410 0.000000\n-2.320804 2.274410 0.000000\n0.000000 1.394443 90.438456\nTe I\n8 3\ndirect\n0.984635 0.984635 0.387273 Te\n0.977726 0.977726 0.197264 Te\n0.991862 0.991862 0.130413 Te\n0.990455 0.990455 0.011658 Te\n0.984614 0.984614 0.163902 Te\n0.968087 0.968087 0.310211 Te\n0.984511 0.984511 0.279686 Te\n0.977553 0.977553 0.043353 Te\n0.484501 0.484501 0.344846 I\n0.475808 0.475808 0.241701 I\n0.479248 0.479248 0.084473 I\n",
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