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{
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{
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"structure_string": "Na2 Ca1 Si1\n1.0\n4.474467 0.000000 2.583335\n1.491489 4.218567 2.583335\n-0.000000 -0.000000 5.166669\nNa Ca Si\n2 1 1\ndirect\n0.500000 0.500000 0.499999 Na\n0.750001 0.750000 0.749998 Na\n0.250000 0.250000 0.249999 Ca\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "P6 H24 N6 O19\n1.0\n7.642362 4.412319 2.526053\n-7.642362 4.412319 2.526053\n-0.000000 -8.824641 2.526053\nP H N O\n6 24 6 19\ndirect\n0.220224 0.122643 0.866063 P\n0.122643 0.866063 0.220224 P\n0.866063 0.220225 0.122643 P\n0.779774 0.877356 0.133935 P\n0.877355 0.133936 0.779774 P\n0.133936 0.779774 0.877355 P\n0.634719 0.518132 0.217830 H\n0.481867 0.782169 0.365280 H\n0.782169 0.365280 0.481867 H\n0.365280 0.481867 0.782169 H\n0.352507 0.538699 0.153872 H\n0.153872 0.352506 0.538699 H\n0.217830 0.634719 0.518132 H\n0.846127 0.647492 0.461299 H\n0.647492 0.461299 0.846127 H\n0.538699 0.153872 0.352506 H\n0.518132 0.217830 0.634718 H\n0.461299 0.846127 0.647492 H\n0.774870 0.380080 0.801876 H\n0.801876 0.774870 0.380080 H\n0.619919 0.198123 0.225129 H\n0.225129 0.619919 0.198123 H\n0.198123 0.225129 0.619919 H\n0.354224 0.711525 0.125003 H\n0.125003 0.354224 0.711525 H\n0.711525 0.125003 0.354224 H\n0.645775 0.288473 0.874995 H\n0.380080 0.801876 0.774869 H\n0.874996 0.645775 0.288473 H\n0.288473 0.874995 0.645775 H\n0.211782 0.354890 0.663433 N\n0.663433 0.211782 0.354890 N\n0.354890 0.663433 0.211782 N\n0.645108 0.336566 0.788216 N\n0.336566 0.788216 0.645108 N\n0.788217 0.645108 0.336565 N\n0.953914 0.303117 0.768848 O\n0.966326 0.240719 0.014204 O\n0.014204 0.966326 0.240719 O\n0.759279 0.985794 0.033672 O\n0.033673 0.759279 0.985794 O\n0.985794 0.033673 0.759279 O\n0.303117 0.768848 0.953914 O\n0.768848 0.953914 0.303117 O\n0.363727 0.346288 0.038599 O\n0.046085 0.696881 0.231151 O\n0.231151 0.046085 0.696881 O\n0.961400 0.636272 0.653711 O\n0.653711 0.961400 0.636272 O\n0.636272 0.653711 0.961399 O\n0.038599 0.363727 0.346287 O\n0.346288 0.038599 0.363727 O\n0.240719 0.014204 0.966326 O\n0.696881 0.231151 0.046085 O\n0.499999 0.499999 0.499999 O\n",
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{
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"structure_string": "H2 F2\n1.0\n1.468646 2.207792 0.000000\n-1.468646 2.207792 0.000000\n0.000000 0.000000 5.274237\nH F\n2 2\ndirect\n0.427757 0.427757 0.580982 H\n0.572242 0.572242 0.080982 H\n0.645532 0.645532 0.581018 F\n0.354468 0.354468 0.081018 F\n",
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"structure_string": "Sr2 H32 O20\n1.0\n6.414235 0.025707 -0.103182\n0.025707 6.414235 0.103182\n-0.179528 0.179528 10.966193\nSr H O\n2 32 20\ndirect\n-0.018108 -0.008890 0.257049 Sr\n0.008890 0.018109 0.757049 Sr\n0.291957 0.401436 0.650365 H\n0.042996 0.441987 0.628845 H\n0.374108 0.743136 0.640989 H\n0.309827 0.895150 0.528057 H\n0.626263 0.298449 0.652502 H\n0.701944 0.156682 0.544040 H\n0.104852 0.690174 0.028057 H\n0.701553 0.373738 0.152502 H\n0.843320 0.298057 0.044040 H\n0.558014 0.957005 0.128846 H\n0.598565 0.708044 0.150366 H\n0.314218 0.123636 0.050332 H\n0.382207 0.277475 0.157945 H\n0.722526 0.617794 0.657945 H\n0.876365 0.685783 0.550332 H\n0.256865 0.625893 0.140989 H\n0.626910 0.723657 0.858584 H\n0.703141 0.850692 0.974188 H\n0.276344 0.373091 0.358584 H\n0.149309 0.296860 0.474188 H\n0.733951 0.596382 0.361970 H\n0.564481 0.025728 0.389915 H\n0.613699 0.267500 0.361908 H\n0.380318 0.927850 0.270435 H\n0.973549 0.532741 0.376285 H\n0.408124 0.706522 0.345233 H\n0.732501 0.386302 0.861908 H\n0.974273 0.435520 0.889914 H\n0.072151 0.619684 0.770435 H\n0.293479 0.591878 0.845233 H\n0.467260 0.026453 0.876284 H\n0.403619 0.266050 0.861969 H\n0.346892 0.124333 0.886249 O\n0.135744 0.718829 0.113942 O\n0.713644 0.173578 0.633709 O\n0.281172 0.864258 0.613942 O\n0.152182 0.331459 0.629697 O\n0.868765 0.673250 0.641111 O\n0.693421 0.859765 0.882807 O\n0.826423 0.286357 0.133710 O\n0.140584 0.646808 0.850347 O\n0.509611 0.500690 0.824624 O\n0.353194 0.859417 0.350347 O\n0.680257 0.127699 0.388771 O\n0.875668 0.653109 0.386249 O\n0.140237 0.306580 0.382808 O\n0.482411 0.498618 0.187679 O\n0.501383 0.517590 0.687679 O\n0.499311 0.490390 0.324624 O\n0.668542 0.847819 0.129697 O\n0.872302 0.319744 0.888771 O\n0.326751 0.131236 0.141111 O\n",
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{
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"structure_string": "Zn1 H12 C8 O4\n1.0\n3.850495 0.147910 0.234598\n1.687996 4.405840 0.169490\n-0.377196 0.197194 12.133855\nZn H C O\n1 12 8 4\ndirect\n0.079574 0.944858 0.172981 Zn\n0.357313 0.601256 0.503575 H\n0.585206 0.718276 0.890914 H\n0.140601 0.752760 0.939128 H\n0.461160 0.644907 0.699064 H\n-0.003481 0.702173 0.738678 H\n0.553392 0.122038 0.626101 H\n0.880986 0.676363 0.531755 H\n0.713782 0.176676 0.825651 H\n0.250126 0.230544 0.867127 H\n0.427655 0.070447 0.428657 H\n0.937519 0.196803 0.439361 H\n0.076170 0.200085 0.657893 H\n0.601047 0.448448 0.033385 C\n0.427456 0.580460 0.923020 C\n0.426264 0.354023 0.837051 C\n0.282149 0.520839 0.726671 C\n0.162168 0.487229 0.524218 C\n0.165986 0.281610 0.429841 C\n0.136414 0.432010 0.315785 C\n0.272259 0.311912 0.634878 C\n0.557358 0.631109 0.111551 O\n0.236411 0.262839 0.232422 O\n0.022592 0.726050 0.309139 O\n0.799165 0.158616 0.041469 O\n",
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"structure_string": "Li4 H16 S4 N4 O16\n1.0\n5.344794 0.000000 0.000000\n0.000000 8.566465 0.000000\n0.000000 0.000000 9.042341\nLi H S N O\n4 16 4 4 16\ndirect\n0.256059 0.808554 0.416062 Li\n0.256059 0.308553 0.083938 Li\n0.756058 0.191447 0.583938 Li\n0.756058 0.691447 0.916062 Li\n0.435809 0.046383 0.776488 H\n0.435809 0.546383 0.723512 H\n0.702009 0.506667 0.163327 H\n0.141846 0.593164 0.678115 H\n0.702009 0.006667 0.336673 H\n0.641846 0.406836 0.321885 H\n0.202009 0.993334 0.663327 H\n0.202009 0.493334 0.836672 H\n0.229050 0.404089 0.669227 H\n0.141846 0.093164 0.821885 H\n0.229050 0.904089 0.830773 H\n0.729049 0.095911 0.169227 H\n0.935809 0.453617 0.276488 H\n0.935809 0.953618 0.223512 H\n0.729049 0.595911 0.330773 H\n0.641846 0.906837 0.178115 H\n0.251083 0.203754 0.420577 S\n0.751082 0.796247 0.579422 S\n0.751082 0.296247 0.920577 S\n0.251083 0.703754 0.079422 S\n0.253047 0.507656 0.727687 N\n0.753046 0.492344 0.272313 N\n0.253047 0.007656 0.772313 N\n0.753046 -0.007656 0.227687 N\n0.647708 0.739965 0.722055 O\n0.147708 0.260035 0.277945 O\n0.011505 0.235316 0.940739 O\n0.091195 0.763182 0.955731 O\n0.754887 0.468681 0.923559 O\n0.754887 0.968681 0.576441 O\n0.147708 0.760036 0.222055 O\n0.011505 0.735317 0.559261 O\n0.254888 0.531320 0.076441 O\n0.091195 0.263182 0.544269 O\n0.591194 0.736819 0.455731 O\n0.511504 0.764684 0.059261 O\n0.254888 0.031320 0.423559 O\n0.647708 0.239965 0.777945 O\n0.591194 0.236819 0.044269 O\n0.511504 0.264684 0.440739 O\n",
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"structure_string": "Ca4 Ti1 Be1\n1.0\n-0.000000 4.529073 4.529073\n4.529073 -0.000000 4.529073\n4.529073 4.529073 0.000000\nCa Ti Be\n4 1 1\ndirect\n0.125452 0.624849 0.624849 Ca\n0.624849 0.624849 0.624849 Ca\n0.624849 0.125452 0.624849 Ca\n0.624849 0.624849 0.125452 Ca\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Be\n",
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{
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"structure_string": "K1 N1 O2\n1.0\n0.133188 -2.943725 -3.694366\n0.133188 2.943725 -3.694366\n3.420001 0.000000 -1.985523\nK N O\n1 1 2\ndirect\n0.016192 0.016192 0.000591 K\n0.481814 0.481814 0.535561 N\n0.773294 0.408702 0.425925 O\n0.408702 0.773294 0.425925 O\n",
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"updated_at": "2022-09-04T14:36:44.244435Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.853920 -0.142091 -0.218260\n-1.699537 4.401783 0.151843\n0.373838 0.213919 12.141012\nZn H C O\n1 12 8 4\ndirect\n0.121654 0.099280 0.830724 Zn\n0.399121 0.442282 0.499909 H\n0.627706 0.325935 0.112396 H\n0.182868 0.290270 0.064787 H\n0.502161 0.398338 0.304386 H\n0.037709 0.340736 0.265231 H\n0.594036 0.921417 0.377628 H\n0.922703 0.366104 0.472391 H\n0.754964 0.867061 0.178140 H\n0.291544 0.812670 0.137067 H\n0.468378 0.973221 0.575022 H\n-0.021771 0.845375 0.565078 H\n0.116760 0.842450 0.346473 H\n0.642667 0.595677 0.970292 C\n0.469419 0.463201 0.080683 C\n0.467650 0.689394 0.166829 C\n0.323240 0.522288 0.277120 C\n0.203607 0.555756 0.479672 C\n0.207247 0.761438 0.574148 C\n0.178761 0.611514 0.688082 C\n0.313140 0.731093 0.369080 C\n0.599094 0.413175 0.891997 O\n0.278990 0.781079 0.771347 O\n0.065404 0.317439 0.694706 O\n0.840377 0.885733 0.962260 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9402633478783067,
"density_atomic": 0.12294986036753638,
"volume": 203.3349198223326,
"volume_molar": 4.898046034373605,
"formula_full": "Zn1 H12 C8 O4",
"formula_reduced": "ZnH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.438012176,
"spacegroup": 1
},
{
"id": "jvasp-34240",
"created_at": "2022-09-04T14:36:44.945324Z",
"updated_at": "2022-09-04T14:36:44.945344Z",
"structure_string": "Li4 C1 O4\n1.0\n4.023733 0.000009 1.674000\n1.927434 4.509344 1.039922\n0.279375 -0.194868 5.001318\nLi C O\n4 1 4\ndirect\n0.496489 0.157588 0.501011 Li\n0.155085 0.842413 0.498986 Li\n0.407674 0.499097 0.842388 Li\n0.749162 0.500903 0.157614 Li\n0.952115 0.499999 0.500001 C\n0.270525 0.500627 0.248441 O\n0.633770 0.751552 0.499259 O\n0.019596 0.499365 0.751559 O\n0.884573 0.248452 0.500746 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.940002773588892,
"density_atomic": 0.10132446523052967,
"volume": 88.82356279427218,
"volume_molar": 5.943422199464511,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.2172571111111115,
"spacegroup": 121
}
]
}