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{
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{
"id": "mp-973824",
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{
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"formula_full": "Ce2 Si9 Ni17",
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"spacegroup": 69
},
{
"id": "mp-754001",
"created_at": "2022-09-04T14:42:46.559532Z",
"structure_string": "V2 O2 F2\n1.0\n4.765546 0.046100 0.000002\n-0.465082 4.743006 -0.000002\n0.000001 -0.000001 3.083181\nV O F\n2 2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.299737 0.299737 0.000000 O\n0.700263 0.700263 0.000000 O\n0.195820 0.804180 0.499999 F\n0.804180 0.195820 0.500001 F\n",
"nsites": 6,
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"spacegroup": 65
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{
"id": "mp-341",
"created_at": "2022-09-04T14:42:46.621704Z",
"structure_string": "Pb1 F4\n1.0\n-2.185876 2.185876 4.236485\n2.185876 -2.185876 4.236485\n2.185876 2.185876 -4.236485\nPb F\n1 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.764335 0.764335 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.235665 0.235665 0.000000 F\n",
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"spacegroup": 139
},
{
"id": "mp-1221491",
"created_at": "2022-09-04T14:42:46.513614Z",
"structure_string": "Mo4 Ru2 Se8\n1.0\n6.735171 0.000000 0.000000\n-0.438290 6.736187 0.000000\n-0.353695 -0.375894 6.741696\nMo Ru Se\n4 2 8\ndirect\n0.767819 0.586317 0.451780 Mo\n0.415377 0.547765 0.233890 Mo\n0.545537 0.235531 0.410590 Mo\n0.234614 0.413616 0.544913 Mo\n0.585268 0.452527 0.766670 Ru\n0.453582 0.769408 0.588698 Ru\n0.776561 0.780849 0.784110 Se\n0.210755 0.212694 0.213948 Se\n0.869385 0.266712 0.629188 Se\n0.276023 0.624893 0.869551 Se\n0.625125 0.874866 0.276079 Se\n0.131320 0.735328 0.370953 Se\n0.737205 0.371742 0.122340 Se\n0.371429 0.127753 0.737291 Se\n",
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"density": 6.61020116830541,
"density_atomic": 0.045771601588143355,
"volume": 305.86650923804575,
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"formula_full": "Mo4 Ru2 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 1
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{
"id": "mp-1232378",
"created_at": "2022-09-04T14:42:46.514958Z",
"structure_string": "Mg2 Cd2 Te2\n1.0\n3.839890 3.878697 0.000000\n-3.839890 3.878697 0.000000\n0.000000 3.464371 5.710518\nMg Cd Te\n2 2 2\ndirect\n0.861567 0.234595 0.002819 Mg\n0.234595 0.861567 0.502819 Mg\n0.630464 0.745704 0.005394 Cd\n0.745704 0.630464 0.505394 Cd\n0.136673 0.367580 0.241787 Te\n0.367580 0.136673 0.741787 Te\n",
"nsites": 6,
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"density": 5.1605074370661885,
"density_atomic": 0.03527289553766599,
"volume": 170.10228132796556,
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"formula_full": "Mg2 Cd2 Te2",
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"formula_anonymous": "ABC",
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{
"id": "mp-818638",
"created_at": "2022-09-04T14:42:46.518585Z",
"structure_string": "Nd2 Fe2 C12 N12 O10\n1.0\n13.183702 0.000000 0.000000\n0.000000 7.446484 0.000000\n0.000000 3.720079 7.032354\nNd Fe C N O\n2 2 12 12 10\ndirect\n0.250000 0.322444 0.354070 Nd\n0.750000 0.677556 0.645930 Nd\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.418337 0.756669 0.116177 C\n0.418440 0.125708 0.117448 C\n0.419545 0.117524 0.766386 C\n0.918337 0.243331 0.883823 C\n0.918440 0.874292 0.882552 C\n0.919545 0.882476 0.233614 C\n0.581663 0.243331 0.883823 C\n0.581560 0.874292 0.882552 C\n0.580455 0.882476 0.233614 C\n0.081663 0.756669 0.116177 C\n0.081560 0.125708 0.117448 C\n0.080455 0.117524 0.766386 C\n0.367230 0.611908 0.189474 N\n0.367503 0.196168 0.191647 N\n0.371126 0.187572 0.626755 N\n0.867230 0.388092 0.810526 N\n0.867503 0.803832 0.808353 N\n0.871126 0.812428 0.373245 N\n0.632770 0.388092 0.810526 N\n0.632497 0.803832 0.808353 N\n0.628874 0.812428 0.373245 N\n0.132770 0.611908 0.189474 N\n0.132497 0.196168 0.191647 N\n0.128874 0.187572 0.626755 N\n0.250000 0.580321 0.836636 O\n0.250000 0.890695 0.513600 O\n0.250000 0.601466 0.510608 O\n0.750000 0.419679 0.163364 O\n0.750000 0.109305 0.486400 O\n0.750000 0.398534 0.489392 O\n0.332756 0.633825 0.730434 O\n0.832756 0.366175 0.269566 O\n0.667244 0.366175 0.269566 O\n0.167244 0.633825 0.730434 O\n",
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"volume": 690.3818462265019,
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"formula_full": "Nd2 Fe2 C12 N12 O10",
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"energy": -274.75305937,
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{
"id": "mp-1200250",
"created_at": "2022-09-04T14:42:46.520636Z",
"structure_string": "Na4 Li4 Ni4 P4 O16 F4\n1.0\n11.297374 0.000000 0.000000\n0.000000 5.078519 0.000000\n0.000000 0.031244 6.847585\nNa Li Ni P O F\n4 4 4 4 16 4\ndirect\n0.334891 0.751804 0.490295 Na\n0.834891 0.748196 0.509705 Na\n0.665109 0.248196 0.509705 Na\n0.165109 0.251804 0.490295 Na\n0.418380 0.265990 0.255134 Li\n0.918380 0.234010 0.744866 Li\n0.581620 0.734010 0.744866 Li\n0.081620 0.765990 0.255134 Li\n0.327869 0.734223 0.019693 Ni\n0.827869 0.765777 0.980307 Ni\n0.672131 0.265777 0.980307 Ni\n0.172131 0.234223 0.019693 Ni\n0.081810 0.725617 0.756492 P\n0.581810 0.774383 0.243508 P\n0.918190 0.274383 0.243508 P\n0.418190 0.225617 0.756492 P\n0.375803 0.262568 0.544444 O\n0.875803 0.237432 0.455556 O\n0.624197 0.737432 0.455556 O\n0.124197 0.762568 0.544444 O\n0.170952 0.863275 0.897706 O\n0.670952 0.636725 0.102294 O\n0.829048 0.136725 0.102294 O\n0.329048 0.363275 0.897706 O\n0.426244 0.924736 0.805264 O\n0.926244 0.575264 0.194736 O\n0.573756 0.075264 0.194736 O\n0.073756 0.424736 0.805264 O\n0.541407 0.356634 0.783667 O\n0.041407 0.143366 0.216333 O\n0.458593 0.643366 0.216333 O\n0.958593 0.856634 0.783667 O\n0.286563 0.034979 0.210377 F\n0.786563 0.465021 0.789623 F\n0.713437 0.965021 0.789623 F\n0.213437 0.534979 0.210377 F\n",
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"formula_full": "Na4 Li4 Ni4 P4 O16 F4",
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{
"id": "mp-754637",
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"structure_string": "Na2 Cu2 P4 O14\n1.0\n2.521671 8.432561 0.000000\n-2.521671 8.432561 0.000000\n0.000000 3.400978 7.998043\nNa Cu P O\n2 2 4 14\ndirect\n0.150195 0.446245 0.571844 Na\n0.446245 0.150195 0.071844 Na\n0.500544 0.503455 0.998758 Cu\n0.503455 0.500544 0.498758 Cu\n0.241475 0.940024 0.687494 P\n0.054454 0.768556 0.810339 P\n0.940024 0.241475 0.187494 P\n0.768556 0.054454 0.310339 P\n0.381678 0.795435 0.848714 O\n0.257805 0.571569 0.945749 O\n0.136871 0.196114 0.625219 O\n0.974945 0.026861 0.748543 O\n0.801704 0.867600 0.875477 O\n0.432508 0.743611 0.550865 O\n0.209913 0.616760 0.652330 O\n0.795435 0.381678 0.348714 O\n0.571569 0.257805 0.445749 O\n0.196114 0.136871 0.125219 O\n0.026861 0.974945 0.248543 O\n0.867600 0.801704 0.375477 O\n0.743611 0.432508 0.050865 O\n0.616760 0.209913 0.152330 O\n",
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{
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"structure_string": "Si20 H20 O30\n1.0\n9.226799 0.000000 0.000000\n4.586741 9.664316 0.000000\n4.590489 1.107436 11.067057\nSi H O\n20 20 30\ndirect\n0.327778 0.883476 0.105167 Si\n0.308038 0.624787 0.385205 Si\n0.676597 0.129866 0.884771 Si\n0.685943 0.384486 0.602515 Si\n0.878400 0.095321 0.262806 Si\n0.279743 0.391171 0.236732 Si\n0.092076 0.891406 0.734290 Si\n0.766075 0.597253 0.766583 Si\n0.645310 0.002376 0.202659 Si\n0.782852 0.505606 0.305687 Si\n0.399695 0.001327 0.807862 Si\n0.155457 0.500954 0.707682 Si\n0.635349 0.768094 0.460648 Si\n0.854032 0.738432 0.042259 Si\n0.367265 0.237923 0.543601 Si\n0.135019 0.262438 0.963773 Si\n0.871194 0.852397 0.529812 Si\n0.220632 0.651368 0.990237 Si\n0.139707 0.151341 0.487347 Si\n0.744821 0.350777 0.031612 Si\n0.139427 0.099225 0.127444 H\n0.179997 0.476376 0.419337 H\n0.904458 0.955824 0.912481 H\n0.641746 0.597079 0.626832 H\n0.092759 0.351057 0.188540 H\n0.365266 0.853910 0.685779 H\n0.358897 0.812592 0.935839 H\n0.130198 0.682937 0.572126 H\n0.619513 0.177061 0.073904 H\n0.894150 0.309506 0.432801 H\n0.454233 0.736359 0.237837 H\n0.570007 0.239516 0.735534 H\n0.888150 0.074010 0.460563 H\n0.429425 0.444513 0.040340 H\n0.088557 0.944438 0.536843 H\n0.575401 0.574140 0.961568 H\n0.428063 0.977300 0.389396 H\n0.768679 0.524522 0.113137 H\n0.591612 0.021748 0.617373 H\n0.209291 0.468943 0.896778 H\n0.122492 0.008010 0.166774 O\n0.204232 0.534713 0.342344 O\n0.911945 0.027967 0.842476 O\n0.711161 0.505859 0.663596 O\n0.816092 0.988305 0.233266 O\n0.077171 0.419636 0.238910 O\n0.263157 0.921357 0.737887 O\n0.964423 0.492748 0.738037 O\n0.713512 0.866669 0.126752 O\n0.733544 0.646571 0.363039 O\n0.250748 0.141797 0.865472 O\n0.292402 0.364463 0.630751 O\n0.809263 0.791558 0.451437 O\n0.027037 0.700498 0.085347 O\n0.186680 0.203603 0.582220 O\n0.945564 0.291901 0.953981 O\n0.298384 0.776059 0.018462 O\n0.111826 0.734486 0.487930 O\n0.665477 0.235828 0.987603 O\n0.908522 0.274583 0.515051 O\n0.338404 0.749477 0.246176 O\n0.664847 0.252394 0.743734 O\n0.908626 0.000589 0.414861 O\n0.326100 0.507229 0.092949 O\n0.076222 0.007282 0.589941 O\n0.677412 0.502231 0.916440 O\n0.548613 0.918764 0.354707 O\n0.774197 0.587858 0.158060 O\n0.477592 0.083689 0.662492 O\n0.182384 0.411368 0.860590 O\n",
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],
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"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
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"energy_uncorrected": -403.66310207,
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"updated_at": "2021-11-28T01:35:57.391000Z",
"spacegroup": 1
},
{
"id": "mp-754027",
"created_at": "2022-09-04T14:42:46.686210Z",
"structure_string": "Na2 Sm2 O4\n1.0\n-2.359536 2.359536 5.395987\n2.359536 -2.359536 5.395987\n2.359536 2.359536 -5.395987\nNa Sm O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.219889 0.219889 0.000000 O\n0.530111 0.030111 0.500000 O\n0.969889 0.469889 0.500000 O\n0.780111 0.780111 0.000000 O\n",
"nsites": 8,
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"density": 5.675271893300156,
"density_atomic": 0.06657418909587677,
"volume": 120.16669085490182,
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"formula_full": "Na2 Sm2 O4",
"formula_reduced": "NaSmO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:52.407000Z",
"spacegroup": 141
},
{
"id": "mp-936504",
"created_at": "2022-09-04T14:42:46.520017Z",
"structure_string": "Ca2 La16 Se24\n1.0\n9.103526 0.000000 0.000000\n0.001991 9.103526 0.000000\n-4.537764 -4.536771 13.619974\nCa La Se\n2 16 24\ndirect\n0.450719 0.579954 0.166367 Ca\n0.579954 0.450719 0.666367 Ca\n0.744640 0.377596 0.001397 La\n0.039273 0.789970 0.083263 La\n0.413216 0.044376 0.334271 La\n0.119190 0.377412 0.251169 La\n0.704125 0.083809 0.166106 La\n0.910352 0.793105 0.333662 La\n0.701292 0.460502 0.415466 La\n0.122687 0.251111 0.500070 La\n0.083809 0.704125 0.666106 La\n0.789970 0.039273 0.583263 La\n0.377596 0.744640 0.501397 La\n0.369447 0.126733 0.748366 La\n0.793105 0.910352 0.833662 La\n0.453871 0.708354 0.918878 La\n0.251111 0.122687 0.000070 La\n0.044376 0.413216 0.834271 La\n0.948645 0.100307 0.051217 Se\n0.732590 0.734900 0.118485 Se\n0.091967 0.448790 0.050609 Se\n0.210405 0.718672 0.284727 Se\n0.062243 0.066955 0.282412 Se\n0.381383 0.880563 0.118473 Se\n0.776549 0.432518 0.216766 Se\n0.608039 0.766529 0.381521 Se\n0.426981 0.284624 0.217443 Se\n0.396062 0.400329 0.452562 Se\n0.762231 0.119524 0.383834 Se\n0.880563 0.381383 0.618473 Se\n0.734900 0.732590 0.618485 Se\n0.043337 0.550480 0.449365 Se\n0.448790 0.091967 0.550609 Se\n0.284624 0.426981 0.717443 Se\n0.100307 0.948645 0.551217 Se\n0.066955 0.062243 0.782412 Se\n0.432518 0.776549 0.716766 Se\n0.550480 0.043337 0.949365 Se\n0.400329 0.396062 0.952562 Se\n0.718672 0.210405 0.784727 Se\n0.119524 0.762231 0.883834 Se\n0.766529 0.608039 0.881521 Se\n",
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],
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"formula_full": "Ca2 La16 Se24",
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"updated_at": "2021-11-28T01:36:11.404000Z",
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}
]
}